| Index. | Family | Index. | Family |
|
|
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
|
| 1. |
Unclassified |
23. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +1.1 | +4.6 | +5.7 | +6.3 |
|---|
Arrhenius(A=(2.203e+16,'cm^3/(mol*s)'), n=-0.671, Ea=(17.041,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +1.3 | +4.6 | +5.8 | +6.3 |
|---|
Arrhenius(A=(9.841e+13,'cm^3/(mol*s)'), n=0, Ea=(15.31,'kcal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = 16.42
S298 (cal/mol*K) = 5.95
G298 (kcal/mol) = 14.65
|
H298 (kcal/mol) = 16.33
S298 (cal/mol*K) = 6.01
G298 (kcal/mol) = 14.54
|
| ! Library reaction: Unclassified
H+O2=O+OH 2.203000e+16 -0.671 17.041
|
! Library reaction: Unclassified
O2(2)+H(6)=O(7)+OH(8) 9.841000e+13 0.000 15.310
|
|
|
|
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
|
| 2. |
Unclassified |
24. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +3.2 | +5.4 | +6.3 | +6.9 |
|---|
Arrhenius(A=(45890,'cm^3/(mol*s)'), n=2.7, Ea=(6.26,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +3.1 | +5.1 | +6.1 | +6.8 |
|---|
MultiArrhenius(arrhenius=[Arrhenius(A=(3.848e+12,'cm^3/(mol*s)'), n=0, Ea=(7.95,'kcal/mol'), T0=(1,'K')), Arrhenius(A=(6.687e+14,'cm^3/(mol*s)'), n=0, Ea=(19.18,'kcal/mol'), T0=(1,'K'))]) |
H298 (kcal/mol) = 1.52
S298 (cal/mol*K) = 1.60
G298 (kcal/mol) = 1.05
|
H298 (kcal/mol) = 1.40
S298 (cal/mol*K) = 1.65
G298 (kcal/mol) = 0.91
|
| ! Library reaction: Unclassified
H2+O=H+OH 4.589000e+04 2.700 6.260
|
! Library reaction: Unclassified
O(7)+H2(9)=H(6)+OH(8) 3.848000e+12 0.000 7.950
DUPLICATE
! Library reaction: Unclassified
O(7)+H2(9)=H(6)+OH(8) 6.687000e+14 0.000 19.180
DUPLICATE
|
|
|
|
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
|
| 3. |
Unclassified |
11. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.8 | +6.0 | +6.5 | +6.8 |
|---|
Arrhenius(A=(1.734e+08,'cm^3/(mol*s)'), n=1.51, Ea=(3.43,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.9 | +6.1 | +6.6 | +7.0 |
|---|
Arrhenius(A=(2.256e+08,'cm^3/(mol*s)'), n=1.51, Ea=(3.437,'kcal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -14.67
S298 (cal/mol*K) = -2.59
G298 (kcal/mol) = -13.90
|
H298 (kcal/mol) = -14.56
S298 (cal/mol*K) = -2.69
G298 (kcal/mol) = -13.76
|
| ! Library reaction: Unclassified
H2+OH=H+H2O 1.734000e+08 1.510 3.430
|
! Library reaction: Unclassified
OH(8)+H2(9)=H(6)+H2O(3) 2.256000e+08 1.510 3.437
|
|
|
|
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
|
| 4. |
Unclassified |
26. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.0 | +6.3 | +6.5 | +6.8 |
|---|
Arrhenius(A=(39730,'cm^3/(mol*s)'), n=2.4, Ea=(-2.11,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.9 | +6.2 | +6.5 | +6.7 |
|---|
Arrhenius(A=(31610,'cm^3/(mol*s)'), n=2.42, Ea=(-1.928,'kcal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -16.19
S298 (cal/mol*K) = -4.19
G298 (kcal/mol) = -14.94
|
H298 (kcal/mol) = -15.96
S298 (cal/mol*K) = -4.34
G298 (kcal/mol) = -14.66
|
| ! Library reaction: Unclassified
OH+OH=H2O+O 3.973000e+04 2.400 -2.110
|
! Library reaction: Unclassified
OH(8)+OH(8)=O(7)+H2O(3) 3.161000e+04 2.420 -1.928
|
|
|
|
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
|
| 5. |
Unclassified |
12. |
Unclassified |
|
* Reaction was found in reverse
Fitted Reverse Kinetics:
Pressure dependent
Original Kinetics:
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +4.9 | +4.3 | +4.0 | +3.7 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +5.9 | +5.3 | +5.0 | +4.7 |
|---|
ThirdBody(arrheniusLow=Arrhenius(A=(1.78e+18,'cm^6/(mol^2*s)'), n=-1, Ea=(0,'kcal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="[H][H]"): 0.0, Molecule(smiles="O"): 0.0, Molecule(smiles="O=C=O"): 0.0, Molecule(smiles="[Ar]"): 0.63}) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -34.4 | -12.3 | -5.1 | -1.6 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -33.4 | -11.3 | -4.1 | -0.6 |
|---|
ThirdBody(arrheniusLow=Arrhenius(A=(4.58e+19,'cm^3/(mol*s)'), n=-1.4, Ea=(104.39,'kcal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="N#N"): 1.01, Molecule(smiles="[H][H]"): 2.55, Molecule(smiles="O"): 12.02, Molecule(smiles="[C-]#[O+]"): 1.95, Molecule(smiles="O=C=O"): 3.83, Molecule(smiles="C"): 2.0, Molecule(smiles="C=O"): 2.5, Molecule(smiles="CO"): 3.0, Molecule(smiles="CC"): 3.0}) |
H298 (kcal/mol) = -104.20
S298 (cal/mol*K) = -23.60
G298 (kcal/mol) = -97.17
|
H298 (kcal/mol) = 104.21
S298 (cal/mol*K) = 23.60
G298 (kcal/mol) = 97.17
|
| ! Library reaction: Unclassified
H+H+M=H2+M 1.780e+18 -1.000 0.000
CO2/0.00/ AR/0.63/ H2/0.00/ H2O/0.00/
|
! Library reaction: Unclassified
H2(9)+M=H(6)+H(6)+M 4.580e+19 -1.400 104.390
CO/1.95/ CO2/3.83/ CH3OH/3.00/ CH4/2.00/ N2/1.01/ H2O/12.02/ CH2O/2.50/ H2/2.55/ C2H6/3.00/
|
|
|
|
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
|
| 9. |
Unclassified |
6. |
Unclassified |
|
* Reaction was found in reverse
Fitted Reverse Kinetics:
Pressure dependent
Original Kinetics:
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +6.0 | +5.1 | +4.6 | +4.2 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +7.0 | +6.1 | +5.6 | +5.2 |
|---|
ThirdBody(arrheniusLow=Arrhenius(A=(1.1e+22,'cm^6/(mol^2*s)'), n=-2, Ea=(0,'kcal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="[C-]#[O+]"): 1.75, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.3, Molecule(smiles="O=C=O"): 3.6, Molecule(smiles="[Ar]"): 0.38}) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -38.6 | -13.5 | -5.5 | -1.6 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -37.6 | -12.5 | -4.5 | -0.6 |
|---|
ThirdBody(arrheniusLow=Arrhenius(A=(6.06e+27,'cm^3/(mol*s)'), n=-3.322, Ea=(120.8,'kcal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="N#N"): 2.46, Molecule(smiles="[H][H]"): 3.77, Molecule(smiles="[O][O]"): 1.5, Molecule(smiles="O"): 0.0, Molecule(smiles="[C-]#[O+]"): 2.4, Molecule(smiles="O=C=O"): 4.67, Molecule(smiles="C"): 2.0, Molecule(smiles="C=O"): 2.5, Molecule(smiles="CO"): 3.0, Molecule(smiles="CC"): 3.0}) |
H298 (kcal/mol) = -118.87
S298 (cal/mol*K) = -26.19
G298 (kcal/mol) = -111.07
|
H298 (kcal/mol) = 118.76
S298 (cal/mol*K) = 26.29
G298 (kcal/mol) = 110.93
|
| ! Library reaction: Unclassified
H+OH+M=H2O+M 1.100e+22 -2.000 0.000
CO/1.75/ CO2/3.60/ AR/0.38/ H2/2.00/ H2O/6.30/
|
! Library reaction: Unclassified
H2O(3)+M=H(6)+OH(8)+M 6.060e+27 -3.322 120.800
CO/2.40/ CO2/4.67/ CH3OH/3.00/ CH4/2.00/ N2/2.46/ O2/1.50/ H2O/0.00/ CH2O/2.50/ H2/3.77/ C2H6/3.00/
|
|
|
|
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
|
| 10. |
Unclassified |
28. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +5.7 | +5.1 | +4.7 | +4.5 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +6.7 | +6.1 | +5.7 | +5.5 |
|---|
ThirdBody(arrheniusLow=Arrhenius(A=(9.428e+18,'cm^6/(mol^2*s)'), n=-1, Ea=(0,'kcal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="[C-]#[O+]"): 1.75, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 12.0, Molecule(smiles="O=C=O"): 3.6, Molecule(smiles="[Ar]"): 0.7}) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +5.4 | +4.8 | +4.4 | +4.2 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +6.4 | +5.8 | +5.4 | +5.2 |
|---|
ThirdBody(arrheniusLow=Arrhenius(A=(4.71e+18,'cm^6/(mol^2*s)'), n=-1, Ea=(0,'kcal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="N#N"): 1.32, Molecule(smiles="[H][H]"): 2.5, Molecule(smiles="O"): 15.8, Molecule(smiles="[C-]#[O+]"): 2.52, Molecule(smiles="O=C=O"): 5.01, Molecule(smiles="C"): 2.0, Molecule(smiles="C=O"): 2.5, Molecule(smiles="CO"): 3.0, Molecule(smiles="CC"): 3.0}) |
H298 (kcal/mol) = -102.68
S298 (cal/mol*K) = -22.00
G298 (kcal/mol) = -96.13
|
H298 (kcal/mol) = -102.81
S298 (cal/mol*K) = -21.95
G298 (kcal/mol) = -96.27
|
| ! Library reaction: Unclassified
H+O+M=OH+M 9.428e+18 -1.000 0.000
CO/1.75/ CO2/3.60/ AR/0.70/ H2/2.00/ H2O/12.00/
|
! Library reaction: Unclassified
O(7)+H(6)+M=OH(8)+M 4.710e+18 -1.000 0.000
CO/2.52/ CO2/5.01/ CH3OH/3.00/ CH4/2.00/ N2/1.32/ H2O/15.80/ CH2O/2.50/ H2/2.50/ C2H6/3.00/
|
|
|
|
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
|
| 11. |
Unclassified |
27. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +3.8 | +3.2 | +2.8 | +2.6 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +4.8 | +4.2 | +3.8 | +3.6 |
|---|
ThirdBody(arrheniusLow=Arrhenius(A=(1.2e+17,'cm^6/(mol^2*s)'), n=-1, Ea=(0,'kcal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="[C-]#[O+]"): 1.75, Molecule(smiles="[H][H]"): 2.4, Molecule(smiles="O"): 15.4, Molecule(smiles="O=C=O"): 3.6, Molecule(smiles="[Ar]"): 0.83}) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +3.8 | +3.4 | +3.1 | +2.9 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +4.8 | +4.4 | +4.1 | +3.9 |
|---|
ThirdBody(arrheniusLow=Arrhenius(A=(6.16e+15,'cm^6/(mol^2*s)'), n=-0.5, Ea=(0,'kcal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="[H][H]"): 2.5, Molecule(smiles="[C-]#[O+]"): 1.9, Molecule(smiles="O"): 12.0, Molecule(smiles="O=C=O"): 3.8, Molecule(smiles="C"): 2.0, Molecule(smiles="C=O"): 2.5, Molecule(smiles="CO"): 3.0, Molecule(smiles="CC"): 3.0}) |
H298 (kcal/mol) = -119.11
S298 (cal/mol*K) = -27.95
G298 (kcal/mol) = -110.78
|
H298 (kcal/mol) = -119.14
S298 (cal/mol*K) = -27.96
G298 (kcal/mol) = -110.80
|
| ! Library reaction: Unclassified
O+O+M=O2+M 1.200e+17 -1.000 0.000
CO/1.75/ CO2/3.60/ AR/0.83/ H2/2.40/ H2O/15.40/
|
! Library reaction: Unclassified
O(7)+O(7)+M=O2(2)+M 6.160e+15 -0.500 0.000
CO/1.90/ CO2/3.80/ CH3OH/3.00/ CH4/2.00/ H2O/12.00/ CH2O/2.50/ H2/2.50/ C2H6/3.00/
|
|
|
|
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
|
| 12. |
Unclassified |
10. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +5.4 | +4.7 | +4.3 | +4.0 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +6.4 | +5.7 | +5.3 | +5.0 |
|---|
Troe(arrheniusHigh=Arrhenius(A=(6.139e+12,'cm^3/(mol*s)'), n=0.44, Ea=(0,'kcal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(7.594e+19,'cm^6/(mol^2*s)'), n=-1.4, Ea=(0,'kcal/mol'), T0=(1,'K')), alpha=0.5, T3=(1e-30,'K'), T1=(1e+30,'K'), T2=(0,'K'), efficiencies={Molecule(smiles="[O][O]"): 0.85, Molecule(smiles="[C-]#[O+]"): 1.09, Molecule(smiles="O"): 11.89, Molecule(smiles="O=C=O"): 2.18, Molecule(smiles="[Ar]"): 0.4}) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +6.1 | +5.5 | +5.1 | +4.8 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +6.9 | +6.4 | +6.0 | +5.7 |
|---|
Chebyshev(coeffs=[[11.73,1.609,-0.112,-0.01418],[-0.8284,0.2601,0.06855,0.003705],[-0.2565,0.02076,0.01133,0.0026],[-0.09051,0.007779,-0.0007141,0.0004548],[-0.02963,0.001627,-0.0009247,-6.714e-05],[-0.01188,-0.001869,0.000749,9.372e-06]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
H298 (kcal/mol) = -49.10
S298 (cal/mol*K) = -21.69
G298 (kcal/mol) = -42.64
|
H298 (kcal/mol) = -49.16
S298 (cal/mol*K) = -21.69
G298 (kcal/mol) = -42.70
|
| ! Library reaction: Unclassified
H+O2(+M)=HO2(+M) 6.139e+12 0.440 0.000
CO/1.09/ CO2/2.18/ AR/0.40/ H2O/11.89/ O2/0.85/
LOW/ 7.594e+19 -1.400 0.000 /
TROE/ 5.000e-01 1e-30 1e+30 0 /
|
! Library reaction: Unclassified
O2(2)+H(6)(+M)=HO2(12)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ 1.173e+01 1.609e+00 -1.120e-01 -1.418e-02 /
CHEB/ -8.284e-01 2.601e-01 6.855e-02 3.705e-03 /
CHEB/ -2.565e-01 2.076e-02 1.133e-02 2.600e-03 /
CHEB/ -9.051e-02 7.779e-03 -7.141e-04 4.548e-04 /
CHEB/ -2.963e-02 1.627e-03 -9.247e-04 -6.714e-05 /
CHEB/ -1.188e-02 -1.869e-03 7.490e-04 9.372e-06 /
|
|
|
|
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
|
| 13. |
Unclassified |
13. |
Unclassified |
|
* Reaction was found in reverse
Fitted Reverse Kinetics:
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -16.9 | -4.6 | -0.3 | +2.0 |
|---|
Arrhenius(A=(1.41574,'m^3/(mol*s)'), n=2.31299, Ea=(223.136,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Fitted to 29 data points; dA = *|/ 1.13833, dn = +|- 0.0171528, dEa = +|- 0.0896713 kJ/mol""")
Original Kinetics:
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -17.0 | -4.6 | -0.3 | +2.0 |
|---|
Arrhenius(A=(591600,'cm^3/(mol*s)'), n=2.433, Ea=(53.502,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.7 | +7.0 | +7.3 | +7.5 |
|---|
Arrhenius(A=(2.945e+06,'cm^3/(mol*s)'), n=2.087, Ea=(-1.455,'kcal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = 55.10
S298 (cal/mol*K) = 1.91
G298 (kcal/mol) = 54.53
|
H298 (kcal/mol) = -55.04
S298 (cal/mol*K) = -1.92
G298 (kcal/mol) = -54.47
|
| ! Library reaction: Unclassified
H2+O2=H+HO2 5.916000e+05 2.433 53.502
|
! Library reaction: Unclassified
H(6)+HO2(12)=O2(2)+H2(9) 2.945000e+06 2.087 -1.455
|
|
|
|
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
|
| 14. |
Unclassified |
108. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +5.9 | +5.0 | +4.5 | +4.2 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +6.5 | +5.8 | +5.4 | +5.1 |
|---|
Troe(arrheniusHigh=Arrhenius(A=(1.11e+14,'cm^3/(mol*s)'), n=-0.37, Ea=(0,'kcal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.01e+17,'cm^6/(mol^2*s)'), n=-0.584, Ea=(-2.293,'kcal/mol'), T0=(1,'K')), alpha=0.7346, T3=(94,'K'), T1=(1760,'K'), T2=(5180,'K'), efficiencies={Molecule(smiles="[C-]#[O+]"): 1.75, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0, Molecule(smiles="O=C=O"): 3.6, Molecule(smiles="[Ar]"): 0.7}) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +5.7 | +4.9 | +4.3 | +3.9 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +6.4 | +5.7 | +5.3 | +4.9 |
|---|
Chebyshev(coeffs=[[11.18,1.582,-0.1707,-0.02719],[-1.097,0.3475,0.122,0.006666],[-0.3042,0.01656,0.02009,0.01053],[-0.135,0.01214,0.003888,0.0005979],[-0.03234,-0.01384,-0.003058,0.0009147],[-0.04101,0.0149,0.00293,-0.001116]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
H298 (kcal/mol) = -50.42
S298 (cal/mol*K) = -31.76
G298 (kcal/mol) = -40.96
|
H298 (kcal/mol) = -50.20
S298 (cal/mol*K) = -31.86
G298 (kcal/mol) = -40.71
|
| ! Library reaction: Unclassified
OH+OH(+M)=H2O2(+M) 1.110e+14 -0.370 0.000
CO/1.75/ CO2/3.60/ AR/0.70/ H2/2.00/ H2O/6.00/
LOW/ 2.010e+17 -0.584 -2.293 /
TROE/ 7.346e-01 94 1.76e+03 5.18e+03 /
|
! Library reaction: Unclassified
OH(8)+OH(8)(+M)=H2O2(13)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ 1.118e+01 1.582e+00 -1.707e-01 -2.719e-02 /
CHEB/ -1.097e+00 3.475e-01 1.220e-01 6.666e-03 /
CHEB/ -3.042e-01 1.656e-02 2.009e-02 1.053e-02 /
CHEB/ -1.350e-01 1.214e-02 3.888e-03 5.979e-04 /
CHEB/ -3.234e-02 -1.384e-02 -3.058e-03 9.147e-04 /
CHEB/ -4.101e-02 1.490e-02 2.930e-03 -1.116e-03 /
|
|
|
|
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
|
| 15. |
Unclassified |
29. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.3 | +6.5 | +6.5 | +6.5 |
|---|
Arrhenius(A=(3.97e+12,'cm^3/(mol*s)'), n=0, Ea=(0.671,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.2 | +6.2 | +6.2 | +6.2 |
|---|
Arrhenius(A=(1.632e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -53.35
S298 (cal/mol*K) = 1.45
G298 (kcal/mol) = -53.78
|
H298 (kcal/mol) = -53.27
S298 (cal/mol*K) = 1.40
G298 (kcal/mol) = -53.69
|
| ! Library reaction: Unclassified
H+HO2=H2O+O 3.970000e+12 0.000 0.671
|
! Library reaction: Unclassified
H(6)+HO2(12)=O(7)+H2O(3) 1.632000e+12 0.000 0.000
|
|
|
|
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
|
| 16. |
Unclassified |
8. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.4 | +7.5 | +7.5 | +7.5 |
|---|
Arrhenius(A=(3.743e+13,'cm^3/(mol*s)'), n=0, Ea=(0.295,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.6 | +7.7 | +7.7 | +7.7 |
|---|
Arrhenius(A=(5.888e+13,'cm^3/(mol*s)'), n=0, Ea=(0.3,'kcal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -37.16
S298 (cal/mol*K) = 5.64
G298 (kcal/mol) = -38.84
|
H298 (kcal/mol) = -37.31
S298 (cal/mol*K) = 5.74
G298 (kcal/mol) = -39.03
|
| ! Library reaction: Unclassified
H+HO2=OH+OH 3.743000e+13 0.000 0.295
|
! Library reaction: Unclassified
H(6)+HO2(12)=OH(8)+OH(8) 5.888000e+13 0.000 0.300
|
|
|
|
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
|
| 17. |
Unclassified |
30. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.6 | +7.6 | +7.6 | +7.6 |
|---|
Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.4 | +7.3 | +7.3 | +7.3 |
|---|
Arrhenius(A=(1.609e+13,'cm^3/(mol*s)'), n=0, Ea=(-0.445,'kcal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -53.58
S298 (cal/mol*K) = -0.31
G298 (kcal/mol) = -53.49
|
H298 (kcal/mol) = -53.64
S298 (cal/mol*K) = -0.26
G298 (kcal/mol) = -53.56
|
| ! Library reaction: Unclassified
HO2+O=O2+OH 4.000000e+13 0.000 0.000
|
! Library reaction: Unclassified
O(7)+HO2(12)=O2(2)+OH(8) 1.609000e+13 0.000 -0.445
|
|
|
|
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
|
| 18. |
Unclassified |
94. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.8 | +6.1 | +6.8 | +7.3 |
|---|
MultiArrhenius(arrhenius=[Arrhenius(A=(1.3e+11,'cm^3/(mol*s)'), n=0, Ea=(-1.63,'kcal/mol'), T0=(1,'K')), Arrhenius(A=(3.658e+14,'cm^3/(mol*s)'), n=0, Ea=(12,'kcal/mol'), T0=(1,'K'))]) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.9 | +5.9 | +6.5 | +6.9 |
|---|
MultiArrhenius(arrhenius=[Arrhenius(A=(1.958e+11,'cm^3/(mol*s)'), n=0, Ea=(-1.409,'kcal/mol'), T0=(1,'K')), Arrhenius(A=(1.111e+14,'cm^3/(mol*s)'), n=0, Ea=(11.04,'kcal/mol'), T0=(1,'K'))]) |
H298 (kcal/mol) = -38.48
S298 (cal/mol*K) = -4.43
G298 (kcal/mol) = -37.16
|
H298 (kcal/mol) = -38.35
S298 (cal/mol*K) = -4.43
G298 (kcal/mol) = -37.03
|
| ! Library reaction: Unclassified
HO2+HO2=H2O2+O2 1.300000e+11 0.000 -1.630
DUPLICATE
! Library reaction: Unclassified
HO2+HO2=H2O2+O2 3.658000e+14 0.000 12.000
DUPLICATE
|
! Library reaction: Unclassified
HO2(12)+HO2(12)=O2(2)+H2O2(13) 1.958000e+11 0.000 -1.409
DUPLICATE
! Library reaction: Unclassified
HO2(12)+HO2(12)=O2(2)+H2O2(13) 1.111000e+14 0.000 11.040
DUPLICATE
|
|
|
|
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
|
| 20. |
Unclassified |
3. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.6 | +7.8 | +7.4 | +8.6 |
|---|
MultiArrhenius(arrhenius=[Arrhenius(A=(1.41e+18,'cm^3/(mol*s)'), n=-1.76, Ea=(0.06,'kcal/mol'), T0=(1,'K')), Arrhenius(A=(1.12e+85,'cm^3/(mol*s)'), n=-22.3, Ea=(26.9,'kcal/mol'), T0=(1,'K')), Arrhenius(A=(1.074e+71,'cm^3/(mol*s)'), n=-16.72, Ea=(32.9,'kcal/mol'), T0=(1,'K')), Arrhenius(A=(2.51e+12,'cm^3/(mol*s)'), n=2, Ea=(40,'kcal/mol'), T0=(1,'K')), Arrhenius(A=(1e+136,'cm^3/(mol*s)'), n=-40, Ea=(34.8,'kcal/mol'), T0=(1,'K'))]) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.3 | +7.2 | +7.3 | +7.6 |
|---|
MultiArrhenius(arrhenius=[Arrhenius(A=(7.347e+12,'cm^3/(mol*s)'), n=0, Ea=(-1.093,'kcal/mol'), T0=(1,'K')), Arrhenius(A=(4.534e+14,'cm^3/(mol*s)'), n=0, Ea=(10.93,'kcal/mol'), T0=(1,'K'))]) |
H298 (kcal/mol) = -69.77
S298 (cal/mol*K) = -4.50
G298 (kcal/mol) = -68.43
|
H298 (kcal/mol) = -69.60
S298 (cal/mol*K) = -4.60
G298 (kcal/mol) = -68.23
|
| ! Library reaction: Unclassified
HO2+OH=H2O+O2 1.410000e+18 -1.760 0.060
DUPLICATE
! Library reaction: Unclassified
HO2+OH=H2O+O2 1.120000e+85 -22.300 26.900
DUPLICATE
! Library reaction: Unclassified
HO2+OH=H2O+O2 1.074000e+71 -16.720 32.900
DUPLICATE
! Library reaction: Unclassified
HO2+OH=H2O+O2 2.510000e+12 2.000 40.000
DUPLICATE
! Library reaction: Unclassified
HO2+OH=H2O+O2 1.000000e+136 -40.000 34.800
DUPLICATE
|
! Library reaction: Unclassified
OH(8)+HO2(12)=O2(2)+H2O(3) 7.347000e+12 0.000 -1.093
DUPLICATE
! Library reaction: Unclassified
OH(8)+HO2(12)=O2(2)+H2O(3) 4.534000e+14 0.000 10.930
DUPLICATE
|
|
|
|
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
|
| 25. |
Unclassified |
97. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +3.9 | +5.6 | +6.4 | +6.8 |
|---|
Arrhenius(A=(6.05e+06,'cm^3/(mol*s)'), n=2, Ea=(5.2,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.3 | +6.0 | +6.6 | +6.9 |
|---|
Arrhenius(A=(5.856e+13,'cm^3/(mol*s)'), n=0, Ea=(7.95,'kcal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -16.63
S298 (cal/mol*K) = 2.52
G298 (kcal/mol) = -17.38
|
H298 (kcal/mol) = -16.69
S298 (cal/mol*K) = 2.52
G298 (kcal/mol) = -17.44
|
| ! Library reaction: Unclassified
H+H2O2=H2+HO2 6.050000e+06 2.000 5.200
|
! Library reaction: Unclassified
H(6)+H2O2(13)=HO2(12)+H2(9) 5.856000e+13 0.000 7.950
|
|
|
|
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
|
| 26. |
Unclassified |
96. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.6 | +6.5 | +6.8 | +6.9 |
|---|
Arrhenius(A=(2.41e+13,'cm^3/(mol*s)'), n=0, Ea=(3.97,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.6 | +6.4 | +6.7 | +6.9 |
|---|
Arrhenius(A=(2.045e+13,'cm^3/(mol*s)'), n=0, Ea=(3.97,'kcal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -68.45
S298 (cal/mol*K) = 5.57
G298 (kcal/mol) = -70.11
|
H298 (kcal/mol) = -68.56
S298 (cal/mol*K) = 5.57
G298 (kcal/mol) = -70.22
|
| ! Library reaction: Unclassified
H+H2O2=H2O+OH 2.410000e+13 0.000 3.970
|
! Library reaction: Unclassified
H(6)+H2O2(13)=OH(8)+H2O(3) 2.045000e+13 0.000 3.970
|
|
|
|
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
|
| 27. |
Unclassified |
98. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.6 | +6.1 | +6.8 | +7.2 |
|---|
Arrhenius(A=(9.63e+06,'cm^3/(mol*s)'), n=2, Ea=(3.97,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.6 | +6.1 | +6.7 | +7.1 |
|---|
Arrhenius(A=(8.513e+06,'cm^3/(mol*s)'), n=2, Ea=(3.97,'kcal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -15.11
S298 (cal/mol*K) = 4.12
G298 (kcal/mol) = -16.33
|
H298 (kcal/mol) = -15.29
S298 (cal/mol*K) = 4.17
G298 (kcal/mol) = -16.53
|
| ! Library reaction: Unclassified
H2O2+O=HO2+OH 9.630000e+06 2.000 3.970
|
! Library reaction: Unclassified
O(7)+H2O2(13)=OH(8)+HO2(12) 8.513000e+06 2.000 3.970
|
|
|
|
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
|
| 28. |
Unclassified |
99. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.1 | +6.5 | +7.7 | +8.2 |
|---|
MultiArrhenius(arrhenius=[Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0.427,'kcal/mol'), T0=(1,'K')), Arrhenius(A=(2.67e+41,'cm^3/(mol*s)'), n=-7, Ea=(37.6,'kcal/mol'), T0=(1,'K'))]) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.1 | +6.5 | +6.9 | +7.1 |
|---|
MultiArrhenius(arrhenius=[Arrhenius(A=(1.565e+12,'cm^3/(mol*s)'), n=0, Ea=(0.318,'kcal/mol'), T0=(1,'K')), Arrhenius(A=(7.34e+13,'cm^3/(mol*s)'), n=0, Ea=(7.27,'kcal/mol'), T0=(1,'K'))]) |
H298 (kcal/mol) = -31.29
S298 (cal/mol*K) = -0.07
G298 (kcal/mol) = -31.27
|
H298 (kcal/mol) = -31.25
S298 (cal/mol*K) = -0.17
G298 (kcal/mol) = -31.19
|
| ! Library reaction: Unclassified
H2O2+OH=H2O+HO2 2.000000e+12 0.000 0.427
DUPLICATE
! Library reaction: Unclassified
H2O2+OH=H2O+HO2 2.670000e+41 -7.000 37.600
DUPLICATE
|
! Library reaction: Unclassified
OH(8)+H2O2(13)=HO2(12)+H2O(3) 1.565000e+12 0.000 0.318
DUPLICATE
! Library reaction: Unclassified
OH(8)+H2O2(13)=HO2(12)+H2O(3) 7.340000e+13 0.000 7.270
DUPLICATE
|
|
|
|
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
|
| 30. |
Unclassified |
249. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +3.1 | +3.4 | +3.3 | +3.1 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +3.1 | +3.6 | +3.7 | +3.7 |
|---|
Lindemann(arrheniusHigh=Arrhenius(A=(1.362e+10,'cm^3/(mol*s)'), n=0, Ea=(2.384,'kcal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.173e+24,'cm^6/(mol^2*s)'), n=-2.79, Ea=(4.191,'kcal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="[C-]#[O+]"): 1.75, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 12.0, Molecule(smiles="O=C=O"): 3.6, Molecule(smiles="[Ar]"): 0.7}) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +2.4 | +2.7 | +2.6 | +2.4 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +3.4 | +3.7 | +3.6 | +3.4 |
|---|
Lindemann(arrheniusHigh=Arrhenius(A=(1.88e+11,'cm^3/(mol*s)'), n=0, Ea=(2.43,'kcal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.4e+21,'cm^6/(mol^2*s)'), n=-2.1, Ea=(5.5,'kcal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="O"): 12.0, Molecule(smiles="[C-]#[O+]"): 1.9, Molecule(smiles="O=C=O"): 3.8, Molecule(smiles="C"): 2.0, Molecule(smiles="C=O"): 2.5, Molecule(smiles="CO"): 3.0, Molecule(smiles="CC"): 3.0}) |
H298 (kcal/mol) = -127.19
S298 (cal/mol*K) = -34.64
G298 (kcal/mol) = -116.87
|
H298 (kcal/mol) = -127.31
S298 (cal/mol*K) = -34.60
G298 (kcal/mol) = -117.00
|
| ! Library reaction: Unclassified
CO+O(+M)=CO2(+M) 1.362e+10 0.000 2.384
CO/1.75/ CO2/3.60/ AR/0.70/ H2/2.00/ H2O/12.00/
LOW/ 1.173e+24 -2.790 4.191 /
|
! Library reaction: Unclassified
O(7)+CO(14)(+M)=CO2(15)(+M) 1.880e+11 0.000 2.430
CO/1.90/ CO2/3.80/ CH3OH/3.00/ CH4/2.00/ H2O/12.00/ CH2O/2.50/ C2H6/3.00/
LOW/ 1.400e+21 -2.100 5.500 /
|
|
|
|
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
|
| 31. |
Unclassified |
251. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.0 | +5.2 | +5.4 | +5.6 |
|---|
MultiArrhenius(arrhenius=[Arrhenius(A=(58720,'cm^3/(mol*s)'), n=2.053, Ea=(-0.356,'kcal/mol'), T0=(1,'K')), Arrhenius(A=(5.757e+12,'cm^3/(mol*s)'), n=-0.664, Ea=(0.332,'kcal/mol'), T0=(1,'K'))]) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.9 | +5.2 | +5.4 | +5.6 |
|---|
MultiArrhenius(arrhenius=[Arrhenius(A=(61870,'cm^3/(mol*s)'), n=2.053, Ea=(-0.356,'kcal/mol'), T0=(1,'K')), Arrhenius(A=(5.017e+12,'cm^3/(mol*s)'), n=-0.664, Ea=(0.332,'kcal/mol'), T0=(1,'K'))]) |
H298 (kcal/mol) = -24.50
S298 (cal/mol*K) = -12.63
G298 (kcal/mol) = -20.74
|
H298 (kcal/mol) = -24.50
S298 (cal/mol*K) = -12.65
G298 (kcal/mol) = -20.73
|
| ! Library reaction: Unclassified
CO+OH=CO2+H 5.872000e+04 2.053 -0.356
DUPLICATE
! Library reaction: Unclassified
CO+OH=CO2+H 5.757000e+12 -0.664 0.332
DUPLICATE
|
! Library reaction: Unclassified
OH(8)+CO(14)=H(6)+CO2(15) 6.187000e+04 2.053 -0.356
DUPLICATE
! Library reaction: Unclassified
OH(8)+CO(14)=H(6)+CO2(15) 5.017000e+12 -0.664 0.332
DUPLICATE
|
|
|
|
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
|
| 33. |
Unclassified |
250. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -14.8 | -4.4 | -0.9 | +0.8 |
|---|
Arrhenius(A=(1.119e+12,'cm^3/(mol*s)'), n=0, Ea=(47.7,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -14.7 | -4.2 | -0.8 | +1.0 |
|---|
Arrhenius(A=(1.533e+12,'cm^3/(mol*s)'), n=0, Ea=(47.7,'kcal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -8.08
S298 (cal/mol*K) = -6.68
G298 (kcal/mol) = -6.09
|
H298 (kcal/mol) = -8.17
S298 (cal/mol*K) = -6.64
G298 (kcal/mol) = -6.19
|
| ! Library reaction: Unclassified
CO+O2=CO2+O 1.119000e+12 0.000 47.700
|
! Library reaction: Unclassified
O2(2)+CO(14)=O(7)+CO2(15) 1.533000e+12 0.000 47.700
|
|
|
|
IDENTICAL KINETICS WERE FOUND FOR THIS REACTION.
|
| 34. |
Unclassified |
253. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -2.8 | +1.8 | +3.5 | +4.4 |
|---|
Arrhenius(A=(157000,'cm^3/(mol*s)'), n=2.18, Ea=(17.943,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -2.8 | +1.8 | +3.5 | +4.4 |
|---|
Arrhenius(A=(157000,'cm^3/(mol*s)'), n=2.18, Ea=(17.944,'kcal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -61.66
S298 (cal/mol*K) = -6.99
G298 (kcal/mol) = -59.58
|
H298 (kcal/mol) = -61.82
S298 (cal/mol*K) = -6.90
G298 (kcal/mol) = -59.76
|
| ! Library reaction: Unclassified
CO+HO2=CO2+OH 1.570000e+05 2.180 17.943
|
! Library reaction: Unclassified
HO2(12)+CO(14)=OH(8)+CO2(15) 1.570000e+05 2.180 17.944
|
|
|
|
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
|
| 35. |
Unclassified |
79. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.9 | +7.9 | +7.9 | +7.9 |
|---|
Arrhenius(A=(8.592e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.9 | +7.9 | +7.9 | +7.9 |
|---|
Arrhenius(A=(8.482e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -88.56
S298 (cal/mol*K) = -2.56
G298 (kcal/mol) = -87.79
|
H298 (kcal/mol) = -88.52
S298 (cal/mol*K) = -2.59
G298 (kcal/mol) = -87.75
|
| ! Library reaction: Unclassified
H+HCO=CO+H2 8.592000e+13 0.000 0.000
|
! Library reaction: Unclassified
H(6)+HCO(16)=H2(9)+CO(14) 8.482000e+13 0.000 0.000
|
|
|
|
IDENTICAL KINETICS WERE FOUND FOR THIS REACTION.
|
| 36. |
Unclassified |
80. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.5 | +7.5 | +7.5 | +7.5 |
|---|
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.5 | +7.5 | +7.5 | +7.5 |
|---|
Arrhenius(A=(3.01e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -87.04
S298 (cal/mol*K) = -0.96
G298 (kcal/mol) = -86.75
|
H298 (kcal/mol) = -87.12
S298 (cal/mol*K) = -0.93
G298 (kcal/mol) = -86.84
|
| ! Library reaction: Unclassified
HCO+O=CO+OH 3.000000e+13 0.000 0.000
|
! Library reaction: Unclassified
O(7)+HCO(16)=OH(8)+CO(14) 3.010000e+13 0.000 0.000
|
|
|
|
IDENTICAL KINETICS WERE FOUND FOR THIS REACTION.
|
| 37. |
Unclassified |
254. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.5 | +7.5 | +7.5 | +7.5 |
|---|
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.5 | +7.5 | +7.5 | +7.5 |
|---|
Arrhenius(A=(3.001e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -111.54
S298 (cal/mol*K) = -13.60
G298 (kcal/mol) = -107.49
|
H298 (kcal/mol) = -111.62
S298 (cal/mol*K) = -13.58
G298 (kcal/mol) = -107.58
|
| ! Library reaction: Unclassified
HCO+O=CO2+H 3.000000e+13 0.000 0.000
|
! Library reaction: Unclassified
O(7)+HCO(16)=H(6)+CO2(15) 3.001000e+13 0.000 0.000
|
|
|
|
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
|
| 38. |
Unclassified |
81. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.5 | +7.5 | +7.5 | +7.5 |
|---|
Arrhenius(A=(3.02e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +8.1 | +8.1 | +8.1 | +8.1 |
|---|
Arrhenius(A=(1.199e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -103.23
S298 (cal/mol*K) = -5.15
G298 (kcal/mol) = -101.69
|
H298 (kcal/mol) = -103.08
S298 (cal/mol*K) = -5.27
G298 (kcal/mol) = -101.51
|
| ! Library reaction: Unclassified
HCO+OH=CO+H2O 3.020000e+13 0.000 0.000
|
! Library reaction: Unclassified
OH(8)+HCO(16)=H2O(3)+CO(14) 1.199000e+14 0.000 0.000
|
|
|
|
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
|
| 39. |
Unclassified |
78. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +2.8 | +5.9 | +6.8 | +7.2 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +3.8 | +6.9 | +7.8 | +8.2 |
|---|
ThirdBody(arrheniusLow=Arrhenius(A=(3.74e+17,'cm^3/(mol*s)'), n=-1, Ea=(17,'kcal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="[C-]#[O+]"): 1.75, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 0.0, Molecule(smiles="O=C=O"): 3.6}) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +2.1 | +5.3 | +6.2 | +6.6 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +3.1 | +6.3 | +7.2 | +7.6 |
|---|
ThirdBody(arrheniusLow=Arrhenius(A=(4.8e+17,'cm^3/(mol*s)'), n=-1.2, Ea=(17.734,'kcal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="N#N"): 1.31, Molecule(smiles="[H][H]"): 1.31, Molecule(smiles="[O][O]"): 1.32, Molecule(smiles="O"): 15.31, Molecule(smiles="[C-]#[O+]"): 2.4, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="C"): 2.6, Molecule(smiles="C=O"): 3.29, Molecule(smiles="CO"): 3.0, Molecule(smiles="CC"): 3.0}) |
H298 (kcal/mol) = 15.65
S298 (cal/mol*K) = 21.04
G298 (kcal/mol) = 9.38
|
H298 (kcal/mol) = 15.68
S298 (cal/mol*K) = 21.02
G298 (kcal/mol) = 9.42
|
| ! Library reaction: Unclassified
HCO+M=CO+H+M 3.740e+17 -1.000 17.000
CO/1.75/ CO2/3.60/ H2/2.00/ H2O/0.00/
|
! Library reaction: Unclassified
HCO(16)+M=H(6)+CO(14)+M 4.800e+17 -1.200 17.734
CO/2.40/ CO2/2.00/ CH3OH/3.00/ CH4/2.60/ N2/1.31/ O2/1.32/ H2O/15.31/ CH2O/3.29/ H2/1.31/ C2H6/3.00/
|
|
|
|
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
|
| 41. |
Unclassified |
82. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.9 | +7.0 | +7.1 | +7.1 |
|---|
Arrhenius(A=(2.408e+10,'cm^3/(mol*s)'), n=0.807, Ea=(-0.727,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.5 | +6.6 | +6.6 | +6.7 |
|---|
Arrhenius(A=(7.562e+10,'cm^3/(mol*s)'), n=0.521, Ea=(-0.521,'kcal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -33.46
S298 (cal/mol*K) = -0.65
G298 (kcal/mol) = -33.26
|
H298 (kcal/mol) = -33.48
S298 (cal/mol*K) = -0.67
G298 (kcal/mol) = -33.28
|
| ! Library reaction: Unclassified
HCO+O2=CO+HO2 2.408000e+10 0.807 -0.727
|
! Library reaction: Unclassified
O2(2)+HCO(16)=HO2(12)+CO(14) 7.562000e+10 0.521 -0.521
|
|
|
|
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
|
| 42. |
Unclassified |
90. |
Unclassified |
|
* Reaction was found in reverse
Fitted Reverse Kinetics:
Pressure dependent
Original Kinetics:
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -29.5 | -12.2 | -6.8 | -4.3 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -29.2 | -11.7 | -6.1 | -3.5 |
|---|
Troe(arrheniusHigh=Arrhenius(A=(4.3e+07,'cm^3/(mol*s)'), n=1.5, Ea=(79.6,'kcal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(5.07e+27,'cm^6/(mol^2*s)'), n=-3.42, Ea=(84.35,'kcal/mol'), T0=(1,'K')), alpha=0.932, T3=(197,'K'), T1=(1540,'K'), T2=(10300,'K'), efficiencies={Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[Ar]"): 0.7, Molecule(smiles="CC"): 3.0, Molecule(smiles="C"): 2.0}) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -18.0 | -2.5 | +2.3 | +4.6 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -17.9 | -2.2 | +2.8 | +5.1 |
|---|
Chebyshev(coeffs=[[-16.42,0.7862,-0.2618,0.03741],[22.57,0.4156,0.009501,-0.04507],[-0.2899,0.1905,0.02552,-0.01697],[-0.1648,0.08862,0.01211,-0.004295],[-0.0497,-0.01723,0.02056,0.003173],[-0.04382,0.01568,-0.002241,0.0009176]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
H298 (kcal/mol) = 0.47
S298 (cal/mol*K) = -26.19
G298 (kcal/mol) = 8.27
|
H298 (kcal/mol) = -0.22
S298 (cal/mol*K) = 26.15
G298 (kcal/mol) = -8.01
|
| ! Library reaction: Unclassified
CO+H2(+M)=CH2O(+M) 4.300e+07 1.500 79.600
CO/1.50/ CH4/2.00/ CO2/2.00/ C2H6/3.00/ AR/0.70/ H2/2.00/ H2O/6.00/
LOW/ 5.070e+27 -3.420 84.350 /
TROE/ 9.320e-01 197 1.54e+03 1.03e+04 /
|
! Library reaction: Unclassified
CH2O(19)(+M)=H2(9)+CO(14)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -1.642e+01 7.862e-01 -2.618e-01 3.741e-02 /
CHEB/ 2.257e+01 4.156e-01 9.501e-03 -4.507e-02 /
CHEB/ -2.899e-01 1.905e-01 2.552e-02 -1.697e-02 /
CHEB/ -1.648e-01 8.862e-02 1.211e-02 -4.295e-03 /
CHEB/ -4.970e-02 -1.723e-02 2.056e-02 3.173e-03 /
CHEB/ -4.382e-02 1.568e-02 -2.241e-03 9.176e-04 /
|
|
|
|
IDENTICAL KINETICS WERE FOUND FOR THIS REACTION.
|
| 46. |
Unclassified |
85. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.8 | +7.8 | +7.8 | +7.8 |
|---|
Arrhenius(A=(5.7e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.8 | +7.8 | +7.8 | +7.8 |
|---|
Arrhenius(A=(5.7e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -176.64
S298 (cal/mol*K) = -7.58
G298 (kcal/mol) = -174.38
|
H298 (kcal/mol) = -176.17
S298 (cal/mol*K) = -7.61
G298 (kcal/mol) = -173.90
|
| ! Library reaction: Unclassified
CH+O=CO+H 5.700000e+13 0.000 0.000
|
! Library reaction: Unclassified
O(7)+CH(5)=H(6)+CO(14) 5.700000e+13 0.000 0.000
|
|
|
|
IDENTICAL KINETICS WERE FOUND FOR THIS REACTION.
|
| 47. |
Unclassified |
66. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.5 | +7.5 | +7.5 | +7.5 |
|---|
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.5 | +7.5 | +7.5 | +7.5 |
|---|
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -89.60
S298 (cal/mol*K) = -6.62
G298 (kcal/mol) = -87.63
|
H298 (kcal/mol) = -89.05
S298 (cal/mol*K) = -6.68
G298 (kcal/mol) = -87.06
|
| ! Library reaction: Unclassified
CH+OH=H+HCO 3.000000e+13 0.000 0.000
|
! Library reaction: Unclassified
OH(8)+CH(5)=H(6)+HCO(16) 3.000000e+13 0.000 0.000
|
|
|
|
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
|
| 48. |
Unclassified |
181. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.1 | +7.0 | +7.5 | +7.8 |
|---|
Arrhenius(A=(1.107e+08,'cm^3/(mol*s)'), n=1.79, Ea=(1.67,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.8 | +7.5 | +7.7 | +7.8 |
|---|
Arrhenius(A=(1.612e+14,'cm^3/(mol*s)'), n=0, Ea=(3.32,'kcal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = 3.11
S298 (cal/mol*K) = -1.09
G298 (kcal/mol) = 3.43
|
H298 (kcal/mol) = 3.26
S298 (cal/mol*K) = -0.92
G298 (kcal/mol) = 3.54
|
| ! Library reaction: Unclassified
CH+H2=CH2+H 1.107000e+08 1.790 1.670
|
! Library reaction: Unclassified
H2(9)+CH(5)=H(6)+CH2(T)(17) 1.612000e+14 0.000 3.320
|
|
|
|
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
|
| 49. |
Unclassified |
18. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.1 | +6.9 | +6.9 | +6.8 |
|---|
Arrhenius(A=(5.71e+12,'cm^3/(mol*s)'), n=0, Ea=(-0.755,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.9 | +6.7 | +6.7 | +6.6 |
|---|
Arrhenius(A=(3.43e+12,'cm^3/(mol*s)'), n=0, Ea=(-0.884,'kcal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -58.82
S298 (cal/mol*K) = -9.17
G298 (kcal/mol) = -56.08
|
H298 (kcal/mol) = -58.59
S298 (cal/mol*K) = -9.13
G298 (kcal/mol) = -55.87
|
| ! Library reaction: Unclassified
CH+H2O=CH2O+H 5.710000e+12 0.000 -0.755
|
! Library reaction: Unclassified
H2O(3)+CH(5)=H(6)+CH2O(19) 3.430000e+12 0.000 -0.884
|
|
|
|
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
|
| 50. |
Unclassified |
67. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.5 | +7.5 | +7.5 | +7.5 |
|---|
Arrhenius(A=(3.3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.6 | +6.3 | +6.6 | +6.9 |
|---|
Arrhenius(A=(1.84e+08,'cm^3/(mol*s)'), n=1.43, Ea=(1.2,'kcal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -73.17
S298 (cal/mol*K) = -0.67
G298 (kcal/mol) = -72.98
|
H298 (kcal/mol) = -72.72
S298 (cal/mol*K) = -0.68
G298 (kcal/mol) = -72.52
|
| ! Library reaction: Unclassified
CH+O2=HCO+O 3.300000e+13 0.000 0.000
|
! Library reaction: Unclassified
O2(2)+CH(5)=O(7)+HCO(16) 1.840000e+08 1.430 1.200
|
|
|
|
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
|
| 51. |
Unclassified |
276. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +6.6 | +5.7 | +5.0 | +4.5 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +7.2 | +6.5 | +5.8 | +5.4 |
|---|
Troe(arrheniusHigh=Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.69e+28,'cm^6/(mol^2*s)'), n=-3.74, Ea=(1.936,'kcal/mol'), T0=(1,'K')), alpha=0.5757, T3=(237,'K'), T1=(1650,'K'), T2=(5070,'K'), efficiencies={Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[Ar]"): 0.7, Molecule(smiles="CC"): 3.0, Molecule(smiles="C"): 2.0}) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +6.8 | +5.9 | +5.4 | +4.9 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +7.3 | +6.7 | +6.2 | +5.9 |
|---|
Troe(arrheniusHigh=Arrhenius(A=(1.02e+15,'cm^3/(mol*s)'), n=-0.4, Ea=(0,'kcal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.26e+24,'cm^6/(mol^2*s)'), n=-2.5, Ea=(0,'kcal/mol'), T0=(1,'K')), alpha=0.4, T3=(30,'K'), T1=(90000,'K'), T2=(90000,'K'), efficiencies={Molecule(smiles="O"): 6.0, Molecule(smiles="C"): 2.0, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="C=O"): 2.5, Molecule(smiles="CO"): 3.0, Molecule(smiles="CC"): 3.0}) |
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
|
H298 (kcal/mol) = -73.48
S298 (cal/mol*K) = -32.06
G298 (kcal/mol) = -63.92
|
| ! Library reaction: Unclassified
CH+CO(+M)=HCCO(+M) 5.000e+13 0.000 0.000
CO/1.50/ CH4/2.00/ CO2/2.00/ C2H6/3.00/ AR/0.70/ H2/2.00/ H2O/6.00/
LOW/ 2.690e+28 -3.740 1.936 /
TROE/ 5.757e-01 237 1.65e+03 5.07e+03 /
|
! Library reaction: Unclassified
CO(14)+CH(5)(+M)=HCCO(20)(+M) 1.020e+15 -0.400 0.000
CO/1.50/ CO2/2.00/ CH3OH/3.00/ CH4/2.00/ H2O/6.00/ CH2O/2.50/ C2H6/3.00/
LOW/ 3.260e+24 -2.500 0.000 /
TROE/ 4.000e-01 30 9e+04 9e+04 /
|
|
|
|
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
|
| 52. |
Unclassified |
256. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.2 | +6.4 | +6.4 | +6.5 |
|---|
Arrhenius(A=(3.4e+12,'cm^3/(mol*s)'), n=0, Ea=(0.69,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.2 | +6.5 | +6.7 | +6.9 |
|---|
Arrhenius(A=(6.38e+07,'cm^3/(mol*s)'), n=1.51, Ea=(-0.715,'kcal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -65.09
S298 (cal/mol*K) = 6.02
G298 (kcal/mol) = -66.89
|
H298 (kcal/mol) = -64.55
S298 (cal/mol*K) = 5.96
G298 (kcal/mol) = -66.33
|
| ! Library reaction: Unclassified
CH+CO2=CO+HCO 3.400000e+12 0.000 0.690
|
! Library reaction: Unclassified
CO2(15)+CH(5)=CO(14)+HCO(16) 6.380000e+07 1.510 -0.715
|
|
|
|
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
|
| 53. |
Unclassified |
76. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +5.9 | +5.1 | +4.6 | +4.2 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +6.7 | +6.1 | +5.6 | +5.2 |
|---|
Troe(arrheniusHigh=Arrhenius(A=(1.09e+12,'cm^3/(mol*s)'), n=0.48, Ea=(-0.26,'kcal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.35e+24,'cm^6/(mol^2*s)'), n=-2.57, Ea=(1.425,'kcal/mol'), T0=(1,'K')), alpha=0.7824, T3=(271,'K'), T1=(2760,'K'), T2=(6570,'K'), efficiencies={Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[Ar]"): 0.7, Molecule(smiles="CC"): 3.0, Molecule(smiles="C"): 2.0}) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +6.7 | +6.0 | +5.5 | +5.0 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +7.5 | +7.0 | +6.4 | +6.0 |
|---|
Chebyshev(coeffs=[[12.2,1.757,-0.135,-0.04708],[-0.9386,0.1814,0.09253,0.02453],[-0.352,0.02029,0.01525,0.008678],[-0.1652,0.01094,0.005503,0.001603],[-0.05459,-0.009475,-0.002943,0.000969],[-0.03516,0.00551,0.001794,-0.0003879]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
H298 (kcal/mol) = -88.09
S298 (cal/mol*K) = -28.75
G298 (kcal/mol) = -79.52
|
H298 (kcal/mol) = -88.30
S298 (cal/mol*K) = -28.74
G298 (kcal/mol) = -79.74
|
| ! Library reaction: Unclassified
H+HCO(+M)=CH2O(+M) 1.090e+12 0.480 -0.260
CO/1.50/ CH4/2.00/ CO2/2.00/ C2H6/3.00/ AR/0.70/ H2/2.00/ H2O/6.00/
LOW/ 1.350e+24 -2.570 1.425 /
TROE/ 7.824e-01 271 2.76e+03 6.57e+03 /
|
! Library reaction: Unclassified
H(6)+HCO(16)(+M)=CH2O(19)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ 1.220e+01 1.757e+00 -1.350e-01 -4.708e-02 /
CHEB/ -9.386e-01 1.814e-01 9.253e-02 2.453e-02 /
CHEB/ -3.520e-01 2.029e-02 1.525e-02 8.678e-03 /
CHEB/ -1.652e-01 1.094e-02 5.503e-03 1.603e-03 /
CHEB/ -5.459e-02 -9.475e-03 -2.943e-03 9.690e-04 /
CHEB/ -3.516e-02 5.510e-03 1.794e-03 -3.879e-04 /
|
|
|
|
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
|
| 54. |
Unclassified |
205. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +7.5 | +6.7 | +6.0 | +5.6 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +7.9 | +7.3 | +6.8 | +6.4 |
|---|
Troe(arrheniusHigh=Arrhenius(A=(2.5e+16,'cm^3/(mol*s)'), n=-0.8, Ea=(0,'kcal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.2e+27,'cm^6/(mol^2*s)'), n=-3.14, Ea=(1.23,'kcal/mol'), T0=(1,'K')), alpha=0.68, T3=(78,'K'), T1=(2000,'K'), T2=(5590,'K'), efficiencies={Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[Ar]"): 0.7, Molecule(smiles="CC"): 3.0, Molecule(smiles="C"): 2.0}) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +7.4 | +6.9 | +6.4 | +6.0 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +7.9 | +7.5 | +7.2 | +6.8 |
|---|
Chebyshev(coeffs=[[12.97,1.142,-0.1443,-0.01574],[-0.789,0.4877,0.04179,-0.006869],[-0.3014,0.07798,0.02285,0.006334],[-0.1286,0.0168,0.006179,0.001924],[-0.0582,0.005404,0.00175,0.0004394],[-0.02553,0.001161,9.395e-05,0.0002204]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
H298 (kcal/mol) = -110.76
S298 (cal/mol*K) = -27.51
G298 (kcal/mol) = -102.56
|
H298 (kcal/mol) = -110.60
S298 (cal/mol*K) = -27.69
G298 (kcal/mol) = -102.35
|
| ! Library reaction: Unclassified
CH2+H(+M)=CH3(+M) 2.500e+16 -0.800 0.000
CO/1.50/ CH4/2.00/ CO2/2.00/ C2H6/3.00/ AR/0.70/ H2/2.00/ H2O/6.00/
LOW/ 3.200e+27 -3.140 1.230 /
TROE/ 6.800e-01 78 2e+03 5.59e+03 /
|
! Library reaction: Unclassified
H(6)+CH2(T)(17)(+M)=CH3(18)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ 1.297e+01 1.142e+00 -1.443e-01 -1.574e-02 /
CHEB/ -7.890e-01 4.877e-01 4.179e-02 -6.869e-03 /
CHEB/ -3.014e-01 7.798e-02 2.285e-02 6.334e-03 /
CHEB/ -1.286e-01 1.680e-02 6.179e-03 1.924e-03 /
CHEB/ -5.820e-02 5.404e-03 1.750e-03 4.394e-04 /
CHEB/ -2.553e-02 1.161e-03 9.395e-05 2.204e-04 /
|
|
|
|
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
|
| 56. |
Unclassified |
183. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.3 | +7.3 | +7.3 | +7.3 |
|---|
Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.9 | +7.9 | +7.9 | +7.9 |
|---|
Arrhenius(A=(2.899e+13,'cm^3/(mol*s)'), n=0.12, Ea=(-0.162,'kcal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -76.59
S298 (cal/mol*K) = -10.67
G298 (kcal/mol) = -73.41
|
H298 (kcal/mol) = -76.41
S298 (cal/mol*K) = -10.89
G298 (kcal/mol) = -73.16
|
| ! Library reaction: Unclassified
CH2+OH=CH2O+H 2.000000e+13 0.000 0.000
|
! Library reaction: Unclassified
OH(8)+CH2(T)(17)=H(6)+CH2O(19) 2.899000e+13 0.120 -0.162
|
|
|
|
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
|
| 57. |
Unclassified |
184. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.1 | +6.4 | +7.0 | +7.3 |
|---|
Arrhenius(A=(1.13e+07,'cm^3/(mol*s)'), n=2, Ea=(3,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +2.4 | +4.5 | +5.4 | +5.9 |
|---|
Arrhenius(A=(863000,'cm^3/(mol*s)'), n=2.02, Ea=(6.776,'kcal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -17.77
S298 (cal/mol*K) = -1.50
G298 (kcal/mol) = -17.33
|
H298 (kcal/mol) = -17.82
S298 (cal/mol*K) = -1.77
G298 (kcal/mol) = -17.29
|
| ! Library reaction: Unclassified
CH2+OH=CH+H2O 1.130000e+07 2.000 3.000
|
! Library reaction: Unclassified
OH(8)+CH2(T)(17)=H2O(3)+CH(5) 8.630000e+05 2.020 6.776
|
|
|
|
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
|
| 58. |
Unclassified |
186. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +1.9 | +4.1 | +5.0 | +5.5 |
|---|
Arrhenius(A=(500000,'cm^3/(mol*s)'), n=2, Ea=(7.23,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +2.3 | +4.5 | +5.4 | +5.9 |
|---|
Arrhenius(A=(1.265e+06,'cm^3/(mol*s)'), n=2, Ea=(7.23,'kcal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -6.56
S298 (cal/mol*K) = -3.91
G298 (kcal/mol) = -5.39
|
H298 (kcal/mol) = -6.40
S298 (cal/mol*K) = -4.09
G298 (kcal/mol) = -5.18
|
| ! Library reaction: Unclassified
CH2+H2=CH3+H 5.000000e+05 2.000 7.230
|
! Library reaction: Unclassified
H2(9)+CH2(T)(17)=H(6)+CH3(18) 1.265000e+06 2.000 7.230
|
|
|
|
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
|
| 59. |
Unclassified |
447. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.4 | +6.7 | +6.8 | +6.9 |
|---|
Arrhenius(A=(1.06e+13,'cm^3/(mol*s)'), n=0, Ea=(1.5,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +5.5 | +5.8 | +6.0 | +6.1 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +5.5 | +5.8 | +6.0 | +6.1 |
|---|
Chebyshev(coeffs=[[11.53,-0.003464,-0.002409,-0.001335],[0.5616,0.002518,0.00175,0.0009693],[-0.007193,0.0001048,7.331e-05,4.106e-05],[0.02574,2.014e-05,1.398e-05,7.728e-06],[0.0386,-8.732e-05,-6.068e-05,-3.36e-05],[9.402e-05,5.972e-05,4.148e-05,2.294e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
H298 (kcal/mol) = -74.76
S298 (cal/mol*K) = 2.03
G298 (kcal/mol) = -75.36
|
H298 (kcal/mol) = -74.59
S298 (cal/mol*K) = 1.90
G298 (kcal/mol) = -75.15
|
| ! Library reaction: Unclassified
CH2+O2=HCO+OH 1.060000e+13 0.000 1.500
|
! Library reaction: Unclassified
O2(2)+CH2(T)(17)(+M)=OH(8)+HCO(16)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ 1.153e+01 -3.464e-03 -2.409e-03 -1.335e-03 /
CHEB/ 5.616e-01 2.518e-03 1.750e-03 9.693e-04 /
CHEB/ -7.193e-03 1.048e-04 7.331e-05 4.106e-05 /
CHEB/ 2.574e-02 2.014e-05 1.398e-05 7.728e-06 /
CHEB/ 3.860e-02 -8.732e-05 -6.068e-05 -3.360e-05 /
CHEB/ 9.402e-05 5.972e-05 4.148e-05 2.294e-05 /
|
|
|
|
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
|
| 60. |
Unclassified |
257. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.8 | +6.1 | +6.2 | +6.3 |
|---|
Arrhenius(A=(2.64e+12,'cm^3/(mol*s)'), n=0, Ea=(1.5,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.8 | +6.0 | +6.1 | +6.2 |
|---|
Arrhenius(A=(1.844e+12,'cm^3/(mol*s)'), n=0, Ea=(1,'kcal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -83.62
S298 (cal/mol*K) = 10.43
G298 (kcal/mol) = -86.72
|
H298 (kcal/mol) = -83.40
S298 (cal/mol*K) = 10.27
G298 (kcal/mol) = -86.46
|
| ! Library reaction: Unclassified
CH2+O2=CO2+H+H 2.640000e+12 0.000 1.500
|
! Library reaction: Unclassified
O2(2)+CH2(T)(17)=H(6)+H(6)+CO2(15) 1.844000e+12 0.000 1.000
|
|
|
|
IDENTICAL KINETICS WERE FOUND FOR THIS REACTION.
|
| 61. |
Unclassified |
185. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.3 | +7.3 | +7.3 | +7.3 |
|---|
Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.3 | +7.3 | +7.3 | +7.3 |
|---|
Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -113.75
S298 (cal/mol*K) = -5.03
G298 (kcal/mol) = -112.25
|
H298 (kcal/mol) = -113.73
S298 (cal/mol*K) = -5.15
G298 (kcal/mol) = -112.19
|
| ! Library reaction: Unclassified
CH2+HO2=CH2O+OH 2.000000e+13 0.000 0.000
|
! Library reaction: Unclassified
HO2(12)+CH2(T)(17)=OH(8)+CH2O(19) 2.000000e+13 0.000 0.000
|
|
|
|
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
|
| 63. |
Unclassified |
293. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +4.9 | +5.1 | +4.7 | +4.3 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +5.2 | +5.7 | +5.4 | +5.1 |
|---|
Troe(arrheniusHigh=Arrhenius(A=(8.1e+11,'cm^3/(mol*s)'), n=0.5, Ea=(4.51,'kcal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.69e+33,'cm^6/(mol^2*s)'), n=-5.11, Ea=(7.095,'kcal/mol'), T0=(1,'K')), alpha=0.5907, T3=(275,'K'), T1=(1230,'K'), T2=(5180,'K'), efficiencies={Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[Ar]"): 0.7, Molecule(smiles="CC"): 3.0, Molecule(smiles="C"): 2.0}) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +4.9 | +5.1 | +4.7 | +4.3 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +5.2 | +5.7 | +5.4 | +5.1 |
|---|
Troe(arrheniusHigh=Arrhenius(A=(8.1e+11,'cm^3/(mol*s)'), n=0.5, Ea=(4.51,'kcal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.69e+33,'cm^6/(mol^2*s)'), n=-5.11, Ea=(7.095,'kcal/mol'), T0=(1,'K')), alpha=0.591, T3=(275,'K'), T1=(1230,'K'), T2=(5180,'K'), efficiencies={Molecule(smiles="C"): 2.0, Molecule(smiles="O"): 6.0, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="C=O"): 2.5, Molecule(smiles="CO"): 3.0, Molecule(smiles="CC"): 3.0}) |
H298 (kcal/mol) = -79.20
S298 (cal/mol*K) = -35.89
G298 (kcal/mol) = -68.51
|
H298 (kcal/mol) = -78.86
S298 (cal/mol*K) = -33.75
G298 (kcal/mol) = -68.81
|
| ! Library reaction: Unclassified
CH2+CO(+M)=CH2CO(+M) 8.100e+11 0.500 4.510
CO/1.50/ CH4/2.00/ CO2/2.00/ C2H6/3.00/ AR/0.70/ H2/2.00/ H2O/6.00/
LOW/ 2.690e+33 -5.110 7.095 /
TROE/ 5.907e-01 275 1.23e+03 5.18e+03 /
|
! Library reaction: Unclassified
CO(14)+CH2(T)(17)(+M)=CH2CO(27)(+M) 8.100e+11 0.500 4.510
CO/1.50/ CO2/2.00/ CH3OH/3.00/ CH4/2.00/ H2O/6.00/ CH2O/2.50/ C2H6/3.00/
LOW/ 2.690e+33 -5.110 7.095 /
TROE/ 5.910e-01 275 1.23e+03 5.18e+03 /
|
|
|
|
IDENTICAL KINETICS WERE FOUND FOR THIS REACTION.
|
| 64. |
Unclassified |
191. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.6 | +7.6 | +7.6 | +7.6 |
|---|
Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.6 | +7.6 | +7.6 | +7.6 |
|---|
Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -129.89
S298 (cal/mol*K) = -14.78
G298 (kcal/mol) = -125.49
|
H298 (kcal/mol) = -129.32
S298 (cal/mol*K) = -14.95
G298 (kcal/mol) = -124.86
|
| ! Library reaction: Unclassified
CH+CH2=C2H2+H 4.000000e+13 0.000 0.000
|
! Library reaction: Unclassified
CH(5)+CH2(T)(17)=H(6)+C2H2(22) 4.000000e+13 0.000 0.000
|
|
|
|
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
|
| 66. |
Unclassified |
193. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.9 | +7.0 | +7.1 | +7.1 |
|---|
Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0.6,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.9 | +7.0 | +7.0 | +7.0 |
|---|
Arrhenius(A=(1.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0.471,'kcal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
|
H298 (kcal/mol) = -8.98
S298 (cal/mol*K) = 1.44
G298 (kcal/mol) = -9.41
|
| ! Library reaction: Unclassified
CH2*+N2=CH2+N2 1.500000e+13 0.000 0.600
|
! Library reaction: Unclassified
N2+CH2(S)(24)=N2+CH2(T)(17) 1.200000e+13 0.000 0.471
|
|
|
|
IDENTICAL KINETICS WERE FOUND FOR THIS REACTION.
|
| 68. |
Unclassified |
156. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.5 | +7.5 | +7.5 | +7.5 |
|---|
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.5 | +7.5 | +7.5 | +7.5 |
|---|
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -12.08
S298 (cal/mol*K) = 2.34
G298 (kcal/mol) = -12.78
|
H298 (kcal/mol) = -12.25
S298 (cal/mol*K) = 2.36
G298 (kcal/mol) = -12.95
|
| ! Library reaction: Unclassified
CH2*+H=CH+H2 3.000000e+13 0.000 0.000
|
! Library reaction: Unclassified
H(6)+CH2(S)(24)=H2(9)+CH(5) 3.000000e+13 0.000 0.000
|
|
|
|
IDENTICAL KINETICS WERE FOUND FOR THIS REACTION.
|
| 71. |
Unclassified |
158. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.5 | +7.5 | +7.5 | +7.5 |
|---|
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.5 | +7.5 | +7.5 | +7.5 |
|---|
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -85.57
S298 (cal/mol*K) = -9.43
G298 (kcal/mol) = -82.76
|
H298 (kcal/mol) = -85.39
S298 (cal/mol*K) = -9.45
G298 (kcal/mol) = -82.58
|
| ! Library reaction: Unclassified
CH2*+OH=CH2O+H 3.000000e+13 0.000 0.000
|
! Library reaction: Unclassified
OH(8)+CH2(S)(24)=H(6)+CH2O(19) 3.000000e+13 0.000 0.000
|
|
|
|
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
|
| 72. |
Unclassified |
159. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.8 | +7.8 | +7.8 | +7.8 |
|---|
Arrhenius(A=(7e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.9 | +7.9 | +7.9 | +7.9 |
|---|
Arrhenius(A=(8.291e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -15.53
S298 (cal/mol*K) = -2.67
G298 (kcal/mol) = -14.74
|
H298 (kcal/mol) = -15.38
S298 (cal/mol*K) = -2.65
G298 (kcal/mol) = -14.59
|
| ! Library reaction: Unclassified
CH2*+H2=CH3+H 7.000000e+13 0.000 0.000
|
! Library reaction: Unclassified
H2(9)+CH2(S)(24)=H(6)+CH3(18) 8.291000e+13 0.000 0.000
|
|
|
|
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
|
| 75. |
Unclassified |
1073. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +7.0 | +6.4 | +5.7 | +5.2 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +7.2 | +6.8 | +6.3 | +5.8 |
|---|
Troe(arrheniusHigh=Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.7e+38,'cm^6/(mol^2*s)'), n=-6.3, Ea=(3.1,'kcal/mol'), T0=(1,'K')), alpha=0.1507, T3=(134,'K'), T1=(2380,'K'), T2=(7260,'K'), efficiencies={Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="CC"): 3.0, Molecule(smiles="C"): 2.0}) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +7.4 | +6.6 | +5.9 | +5.3 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +7.4 | +7.0 | +6.5 | +6.0 |
|---|
Chebyshev(coeffs=[[12.79,0.649,-0.1595,0.02118],[-1.392,0.7229,-0.06324,-0.02885],[-0.4192,0.2616,0.04594,-0.02173],[-0.2038,0.06664,0.04005,-0.0008001],[-0.09838,0.01056,0.01557,0.005103],[-0.04691,-0.00142,0.00321,0.003072]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
H298 (kcal/mol) = -92.97
S298 (cal/mol*K) = -33.04
G298 (kcal/mol) = -83.13
|
H298 (kcal/mol) = -92.79
S298 (cal/mol*K) = -32.77
G298 (kcal/mol) = -83.02
|
| ! Library reaction: Unclassified
CH2*+H2O(+M)=CH3OH(+M) 2.000e+13 0.000 0.000
CO/1.50/ CH4/2.00/ CO2/2.00/ C2H6/3.00/ H2/2.00/ H2O/6.00/
LOW/ 2.700e+38 -6.300 3.100 /
TROE/ 1.507e-01 134 2.38e+03 7.26e+03 /
|
! Library reaction: Unclassified
H2O(3)+CH2(S)(24)(+M)=CH3OH(25)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ 1.279e+01 6.490e-01 -1.595e-01 2.118e-02 /
CHEB/ -1.392e+00 7.229e-01 -6.324e-02 -2.885e-02 /
CHEB/ -4.192e-01 2.616e-01 4.594e-02 -2.173e-02 /
CHEB/ -2.038e-01 6.664e-02 4.005e-02 -8.001e-04 /
CHEB/ -9.838e-02 1.056e-02 1.557e-02 5.103e-03 /
CHEB/ -4.691e-02 -1.420e-03 3.210e-03 3.072e-03 /
|
|
|
|
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
|
| 76. |
Unclassified |
195. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.5 | +7.5 | +7.5 | +7.5 |
|---|
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.4 | +7.3 | +7.2 | +7.2 |
|---|
Arrhenius(A=(1.51e+13,'cm^3/(mol*s)'), n=0, Ea=(-0.431,'kcal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -8.98
S298 (cal/mol*K) = 1.24
G298 (kcal/mol) = -9.35
|
H298 (kcal/mol) = -8.98
S298 (cal/mol*K) = 1.44
G298 (kcal/mol) = -9.41
|
| ! Library reaction: Unclassified
CH2*+H2O=CH2+H2O 3.000000e+13 0.000 0.000
|
! Library reaction: Unclassified
H2O(3)+CH2(S)(24)=H2O(3)+CH2(T)(17) 1.510000e+13 0.000 -0.431
|
|
|
|
IDENTICAL KINETICS WERE FOUND FOR THIS REACTION.
|
| 77. |
Unclassified |
196. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.0 | +7.0 | +7.0 | +7.0 |
|---|
Arrhenius(A=(9e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.0 | +7.0 | +7.0 | +7.0 |
|---|
Arrhenius(A=(9e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -8.98
S298 (cal/mol*K) = 1.24
G298 (kcal/mol) = -9.35
|
H298 (kcal/mol) = -8.98
S298 (cal/mol*K) = 1.44
G298 (kcal/mol) = -9.41
|
| ! Library reaction: Unclassified
CH2*+CO=CH2+CO 9.000000e+12 0.000 0.000
|
! Library reaction: Unclassified
CO(14)+CH2(S)(24)=CO(14)+CH2(T)(17) 9.000000e+12 0.000 0.000
|
|
|
|
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
|
| 78. |
Unclassified |
259. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.8 | +6.8 | +6.8 | +6.8 |
|---|
Arrhenius(A=(7e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.1 | +7.1 | +7.1 | +7.1 |
|---|
Arrhenius(A=(1.33e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -8.98
S298 (cal/mol*K) = 1.24
G298 (kcal/mol) = -9.35
|
H298 (kcal/mol) = -8.98
S298 (cal/mol*K) = 1.44
G298 (kcal/mol) = -9.41
|
| ! Library reaction: Unclassified
CH2*+CO2=CH2+CO2 7.000000e+12 0.000 0.000
|
! Library reaction: Unclassified
CO2(15)+CH2(S)(24)=CO2(15)+CH2(T)(17) 1.330000e+13 0.000 0.000
|
|
|
|
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
|
| 79. |
Unclassified |
260. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.1 | +7.1 | +7.1 | +7.1 |
|---|
Arrhenius(A=(1.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.8 | +6.8 | +6.8 | +6.8 |
|---|
Arrhenius(A=(6.62e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -61.06
S298 (cal/mol*K) = 3.21
G298 (kcal/mol) = -62.02
|
H298 (kcal/mol) = -60.89
S298 (cal/mol*K) = 3.19
G298 (kcal/mol) = -61.84
|
| ! Library reaction: Unclassified
CH2*+CO2=CH2O+CO 1.400000e+13 0.000 0.000
|
! Library reaction: Unclassified
CO2(15)+CH2(S)(24)=CO(14)+CH2O(19) 6.620000e+12 0.000 0.000
|
|
|
|
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
|
| 80. |
Unclassified |
552. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +4.9 | +5.0 | +4.5 | +4.1 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +5.2 | +5.5 | +5.3 | +5.0 |
|---|
Troe(arrheniusHigh=Arrhenius(A=(5.4e+11,'cm^3/(mol*s)'), n=0.454, Ea=(3.6,'kcal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.27e+32,'cm^6/(mol^2*s)'), n=-4.82, Ea=(6.53,'kcal/mol'), T0=(1,'K')), alpha=0.7187, T3=(103,'K'), T1=(1290,'K'), T2=(4160,'K'), efficiencies={Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="CC"): 3.0, Molecule(smiles="C"): 2.0}) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +3.4 | +4.8 | +5.0 | +4.9 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +3.3 | +5.2 | +5.6 | +5.7 |
|---|
Chebyshev(coeffs=[[9.319,0.3393,-0.1702,-0.02239],[1.836,1.074,0.08006,0.0101],[-0.1731,0.2528,-0.002272,-0.009666],[-0.1609,0.03651,0.01359,0.0008693],[-0.06801,-0.0004993,0.01132,0.004663],[-0.01816,-0.005961,0.0007072,0.0009766]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
H298 (kcal/mol) = -30.21
S298 (cal/mol*K) = -21.34
G298 (kcal/mol) = -23.85
|
H298 (kcal/mol) = -30.08
S298 (cal/mol*K) = -21.35
G298 (kcal/mol) = -23.71
|
| ! Library reaction: Unclassified
CH2O+H(+M)=CH2OH(+M) 5.400e+11 0.454 3.600
CO/1.50/ CH4/2.00/ CO2/2.00/ C2H6/3.00/ H2/2.00/ H2O/6.00/
LOW/ 1.270e+32 -4.820 6.530 /
TROE/ 7.187e-01 103 1.29e+03 4.16e+03 /
|
! Library reaction: Unclassified
H(6)+CH2O(19)(+M)=CH2OH(32)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ 9.319e+00 3.393e-01 -1.702e-01 -2.239e-02 /
CHEB/ 1.836e+00 1.074e+00 8.006e-02 1.010e-02 /
CHEB/ -1.731e-01 2.528e-01 -2.272e-03 -9.666e-03 /
CHEB/ -1.609e-01 3.651e-02 1.359e-02 8.693e-04 /
CHEB/ -6.801e-02 -4.993e-04 1.132e-02 4.663e-03 /
CHEB/ -1.816e-02 -5.961e-03 7.072e-04 9.766e-04 /
|
|
|
|
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
|
| 81. |
Unclassified |
43. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +4.2 | +3.7 | +3.1 | +2.6 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +5.0 | +4.7 | +4.1 | +3.6 |
|---|
Troe(arrheniusHigh=Arrhenius(A=(5.4e+11,'cm^3/(mol*s)'), n=0.454, Ea=(2.6,'kcal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.2e+30,'cm^6/(mol^2*s)'), n=-4.8, Ea=(5.56,'kcal/mol'), T0=(1,'K')), alpha=0.758, T3=(94,'K'), T1=(1560,'K'), T2=(4200,'K'), efficiencies={Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="CC"): 3.0, Molecule(smiles="C"): 2.0}) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +4.5 | +4.7 | +4.5 | +4.3 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +5.1 | +5.5 | +5.4 | +5.3 |
|---|
Chebyshev(coeffs=[[10.01,1.467,-0.2085,-0.02567],[0.5835,0.4192,0.1385,-0.001014],[-0.3163,0.06977,0.04134,0.01354],[-0.1041,-0.003944,0.003446,0.004347],[-0.01585,-0.009882,-0.003598,5.924e-05],[0.01078,-0.004772,-0.002382,-0.0005639]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
H298 (kcal/mol) = -21.13
S298 (cal/mol*K) = -23.71
G298 (kcal/mol) = -14.07
|
H298 (kcal/mol) = -20.99
S298 (cal/mol*K) = -23.71
G298 (kcal/mol) = -13.93
|
| ! Library reaction: Unclassified
CH2O+H(+M)=CH3O(+M) 5.400e+11 0.454 2.600
CO/1.50/ CH4/2.00/ CO2/2.00/ C2H6/3.00/ H2/2.00/ H2O/6.00/
LOW/ 2.200e+30 -4.800 5.560 /
TROE/ 7.580e-01 94 1.56e+03 4.2e+03 /
|
! Library reaction: Unclassified
H(6)+CH2O(19)(+M)=CH3O(26)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ 1.001e+01 1.467e+00 -2.085e-01 -2.567e-02 /
CHEB/ 5.835e-01 4.192e-01 1.385e-01 -1.014e-03 /
CHEB/ -3.163e-01 6.977e-02 4.134e-02 1.354e-02 /
CHEB/ -1.041e-01 -3.944e-03 3.446e-03 4.347e-03 /
CHEB/ -1.585e-02 -9.882e-03 -3.598e-03 5.924e-05 /
CHEB/ 1.078e-02 -4.772e-03 -2.382e-03 -5.639e-04 /
|
|
|
|
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
|
| 82. |
Unclassified |
68. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.8 | +6.8 | +7.2 | +7.5 |
|---|
Arrhenius(A=(2.3e+10,'cm^3/(mol*s)'), n=1.05, Ea=(3.275,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.8 | +7.0 | +7.5 | +7.8 |
|---|
Arrhenius(A=(7.149e+07,'cm^3/(mol*s)'), n=1.9, Ea=(2.742,'kcal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -16.11
S298 (cal/mol*K) = 5.15
G298 (kcal/mol) = -17.65
|
H298 (kcal/mol) = -15.90
S298 (cal/mol*K) = 5.13
G298 (kcal/mol) = -17.43
|
| ! Library reaction: Unclassified
CH2O+H=H2+HCO 2.300000e+10 1.050 3.275
|
! Library reaction: Unclassified
H(6)+CH2O(19)=H2(9)+HCO(16) 7.149000e+07 1.900 2.742
|
|
|
|
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
|
| 83. |
Unclassified |
69. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.0 | +6.8 | +7.1 | +7.2 |
|---|
Arrhenius(A=(3.9e+13,'cm^3/(mol*s)'), n=0, Ea=(3.54,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.0 | +6.7 | +7.0 | +7.2 |
|---|
Arrhenius(A=(4.244e+11,'cm^3/(mol*s)'), n=0.57, Ea=(2.762,'kcal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -14.59
S298 (cal/mol*K) = 6.74
G298 (kcal/mol) = -16.60
|
H298 (kcal/mol) = -14.50
S298 (cal/mol*K) = 6.79
G298 (kcal/mol) = -16.53
|
| ! Library reaction: Unclassified
CH2O+O=HCO+OH 3.900000e+13 0.000 3.540
|
! Library reaction: Unclassified
O(7)+CH2O(19)=OH(8)+HCO(16) 4.244000e+11 0.570 2.762
|
|
|
|
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
|
| 84. |
Unclassified |
70. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.2 | +7.5 | +7.6 | +7.8 |
|---|
Arrhenius(A=(6.86e+09,'cm^3/(mol*s)'), n=1.18, Ea=(-0.447,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.8 | +7.0 | +7.3 | +7.4 |
|---|
Arrhenius(A=(8.338e+07,'cm^3/(mol*s)'), n=1.63, Ea=(-1.055,'kcal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -30.78
S298 (cal/mol*K) = 2.55
G298 (kcal/mol) = -31.54
|
H298 (kcal/mol) = -30.46
S298 (cal/mol*K) = 2.44
G298 (kcal/mol) = -31.19
|
| ! Library reaction: Unclassified
CH2O+OH=H2O+HCO 6.860000e+09 1.180 -0.447
|
! Library reaction: Unclassified
OH(8)+CH2O(19)=H2O(3)+HCO(16) 8.338000e+07 1.630 -1.055
|
|
|
|
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
|
| 85. |
Unclassified |
71. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -9.5 | -0.7 | +2.2 | +3.6 |
|---|
Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(40,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -9.7 | -1.0 | +2.1 | +3.8 |
|---|
Arrhenius(A=(329700,'cm^3/(mol*s)'), n=2.5, Ea=(36.46,'kcal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = 38.99
S298 (cal/mol*K) = 7.06
G298 (kcal/mol) = 36.89
|
H298 (kcal/mol) = 39.14
S298 (cal/mol*K) = 7.05
G298 (kcal/mol) = 37.04
|
| ! Library reaction: Unclassified
CH2O+O2=HCO+HO2 1.000000e+14 0.000 40.000
|
! Library reaction: Unclassified
O2(2)+CH2O(19)=HO2(12)+HCO(16) 3.297000e+05 2.500 36.460
|
|
|
|
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
|
| 86. |
Unclassified |
101. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +0.9 | +3.9 | +5.1 | +5.8 |
|---|
Arrhenius(A=(41100,'cm^3/(mol*s)'), n=2.5, Ea=(10.205,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +1.1 | +4.1 | +5.3 | +6.0 |
|---|
Arrhenius(A=(71110,'cm^3/(mol*s)'), n=2.5, Ea=(10.21,'kcal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = 0.51
S298 (cal/mol*K) = 2.63
G298 (kcal/mol) = -0.27
|
H298 (kcal/mol) = 0.79
S298 (cal/mol*K) = 2.62
G298 (kcal/mol) = 0.01
|
| ! Library reaction: Unclassified
CH2O+HO2=H2O2+HCO 4.110000e+04 2.500 10.205
|
! Library reaction: Unclassified
HO2(12)+CH2O(19)=H2O2(13)+HCO(16) 7.111000e+04 2.500 10.210
|
|
|
|
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
|
| 87. |
Unclassified |
291. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +8.2 | +8.1 | +8.1 | +8.0 |
|---|
Arrhenius(A=(9.46e+13,'cm^3/(mol*s)'), n=0, Ea=(-0.515,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +8.2 | +8.1 | +8.1 | +8.0 |
|---|
Arrhenius(A=(9.64e+13,'cm^3/(mol*s)'), n=0, Ea=(-0.517,'kcal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -76.56
S298 (cal/mol*K) = -10.80
G298 (kcal/mol) = -73.35
|
H298 (kcal/mol) = -75.82
S298 (cal/mol*K) = -8.52
G298 (kcal/mol) = -73.28
|
| ! Library reaction: Unclassified
CH+CH2O=CH2CO+H 9.460000e+13 0.000 -0.515
|
! Library reaction: Unclassified
CH(5)+CH2O(19)=H(6)+CH2CO(27) 9.640000e+13 0.000 -0.517
|
|
|
|
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
|
| 88. |
Unclassified |
9. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +7.4 | +6.7 | +6.0 | +5.5 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +7.6 | +7.2 | +6.7 | +6.3 |
|---|
Troe(arrheniusHigh=Arrhenius(A=(3.175e+15,'cm^3/(mol*s)'), n=-0.63, Ea=(0.383,'kcal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(6.193e+32,'cm^6/(mol^2*s)'), n=-4.76, Ea=(2.44,'kcal/mol'), T0=(1,'K')), alpha=0.783, T3=(74,'K'), T1=(2940,'K'), T2=(6960,'K'), efficiencies={Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[Ar]"): 0.7, Molecule(smiles="CC"): 3.0, Molecule(smiles="C"): 2.0}) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +7.9 | +7.4 | +6.8 | +6.3 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +8.2 | +7.9 | +7.4 | +7.0 |
|---|
Chebyshev(coeffs=[[13.36,0.8801,-0.1639,-0.001147],[-0.8841,0.5802,0.01664,-0.01629],[-0.3939,0.1403,0.03929,0.001229],[-0.1846,0.03723,0.01392,0.002685],[-0.08495,0.009286,0.003576,0.001052],[-0.03804,0.002021,0.0007377,0.0002221]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
H298 (kcal/mol) = -105.04
S298 (cal/mol*K) = -29.24
G298 (kcal/mol) = -96.33
|
H298 (kcal/mol) = -104.98
S298 (cal/mol*K) = -29.31
G298 (kcal/mol) = -96.24
|
| ! Library reaction: Unclassified
CH3+H(+M)=CH4(+M) 3.175e+15 -0.630 0.383
CO/1.50/ CH4/2.00/ CO2/2.00/ C2H6/3.00/ AR/0.70/ H2/2.00/ H2O/6.00/
LOW/ 6.193e+32 -4.760 2.440 /
TROE/ 7.830e-01 74 2.94e+03 6.96e+03 /
|
! Library reaction: Unclassified
H(6)+CH3(18)(+M)=CH4(1)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ 1.336e+01 8.801e-01 -1.639e-01 -1.147e-03 /
CHEB/ -8.841e-01 5.802e-01 1.664e-02 -1.629e-02 /
CHEB/ -3.939e-01 1.403e-01 3.929e-02 1.229e-03 /
CHEB/ -1.846e-01 3.723e-02 1.392e-02 2.685e-03 /
CHEB/ -8.495e-02 9.286e-03 3.576e-03 1.052e-03 /
CHEB/ -3.804e-02 2.021e-03 7.377e-04 2.221e-04 /
|
|
|
|
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
|
| 89. |
Unclassified |
31. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.9 | +7.9 | +7.9 | +7.9 |
|---|
Arrhenius(A=(8.43e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.8 | +7.8 | +7.8 | +7.8 |
|---|
Arrhenius(A=(5.722e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -68.51
S298 (cal/mol*K) = -5.16
G298 (kcal/mol) = -66.97
|
H298 (kcal/mol) = -68.62
S298 (cal/mol*K) = -5.15
G298 (kcal/mol) = -67.08
|
| ! Library reaction: Unclassified
CH3+O=CH2O+H 8.430000e+13 0.000 0.000
|
! Library reaction: Unclassified
O(7)+CH3(18)=H(6)+CH2O(19) 5.722000e+13 0.000 0.000
|
|
|
|
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
|
| 90. |
Unclassified |
1072. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +7.5 | +6.8 | +6.2 | +5.6 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +7.7 | +7.3 | +6.8 | +6.3 |
|---|
Troe(arrheniusHigh=Arrhenius(A=(6.3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.7e+38,'cm^6/(mol^2*s)'), n=-6.3, Ea=(3.1,'kcal/mol'), T0=(1,'K')), alpha=0.2105, T3=(83.5,'K'), T1=(5400,'K'), T2=(8370,'K'), efficiencies={Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="CC"): 3.0, Molecule(smiles="C"): 2.0}) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +7.7 | +7.4 | +6.8 | +6.2 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +7.7 | +7.7 | +7.3 | +6.9 |
|---|
Chebyshev(coeffs=[[13.23,0.5409,-0.1143,0.01174],[-0.8098,0.7074,-0.07442,-0.01654],[-0.4485,0.2927,0.02882,-0.01742],[-0.2232,0.08481,0.03546,-0.001679],[-0.107,0.01564,0.01589,0.004325],[-0.05032,-0.000742,0.00363,0.002936]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
H298 (kcal/mol) = -92.11
S298 (cal/mol*K) = -32.96
G298 (kcal/mol) = -82.29
|
H298 (kcal/mol) = -91.97
S298 (cal/mol*K) = -32.81
G298 (kcal/mol) = -82.19
|
| ! Library reaction: Unclassified
CH3+OH(+M)=CH3OH(+M) 6.300e+13 0.000 0.000
CO/1.50/ CH4/2.00/ CO2/2.00/ C2H6/3.00/ H2/2.00/ H2O/6.00/
LOW/ 2.700e+38 -6.300 3.100 /
TROE/ 2.105e-01 83.5 5.4e+03 8.37e+03 /
|
! Library reaction: Unclassified
OH(8)+CH3(18)(+M)=CH3OH(25)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ 1.323e+01 5.409e-01 -1.143e-01 1.174e-02 /
CHEB/ -8.098e-01 7.074e-01 -7.442e-02 -1.654e-02 /
CHEB/ -4.485e-01 2.927e-01 2.882e-02 -1.742e-02 /
CHEB/ -2.232e-01 8.481e-02 3.546e-02 -1.679e-03 /
CHEB/ -1.070e-01 1.564e-02 1.589e-02 4.325e-03 /
CHEB/ -5.032e-02 -7.420e-04 3.630e-03 2.936e-03 /
|
|
|
|
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
|
| 91. |
Unclassified |
198. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +3.7 | +5.4 | +6.0 | +6.4 |
|---|
Arrhenius(A=(5.6e+07,'cm^3/(mol*s)'), n=1.6, Ea=(5.42,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +3.8 | +5.5 | +6.2 | +6.7 |
|---|
Arrhenius(A=(44640,'cm^3/(mol*s)'), n=2.57, Ea=(3.998,'kcal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -8.11
S298 (cal/mol*K) = 1.32
G298 (kcal/mol) = -8.50
|
H298 (kcal/mol) = -8.16
S298 (cal/mol*K) = 1.40
G298 (kcal/mol) = -8.58
|
| ! Library reaction: Unclassified
CH3+OH=CH2+H2O 5.600000e+07 1.600 5.420
|
! Library reaction: Unclassified
OH(8)+CH3(18)=H2O(3)+CH2(T)(17) 4.464000e+04 2.570 3.998
|
|
|
|
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
|
| 92. |
Unclassified |
163. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +8.1 | +8.1 | +8.1 | +8.1 |
|---|
Arrhenius(A=(1.25e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.2 | +7.0 | +6.9 | +6.8 |
|---|
Arrhenius(A=(7.81e+15,'cm^3/(mol*s)'), n=-0.91, Ea=(0.546,'kcal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = 0.87
S298 (cal/mol*K) = 0.08
G298 (kcal/mol) = 0.84
|
H298 (kcal/mol) = 0.82
S298 (cal/mol*K) = -0.04
G298 (kcal/mol) = 0.83
|
| ! Library reaction: Unclassified
CH3+OH=CH2*+H2O 1.250000e+14 0.000 0.000
|
! Library reaction: Unclassified
OH(8)+CH3(18)=H2O(3)+CH2(S)(24) 7.810000e+15 -0.910 0.546
|
|
|
|
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
|
| 93. |
Unclassified |
35. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -5.1 | +1.2 | +3.3 | +4.3 |
|---|
Arrhenius(A=(3.083e+13,'cm^3/(mol*s)'), n=0, Ea=(28.8,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -5.5 | +0.7 | +2.8 | +3.8 |
|---|
Arrhenius(A=(8.104e+12,'cm^3/(mol*s)'), n=0, Ea=(28.297,'kcal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = 29.46
S298 (cal/mol*K) = -0.91
G298 (kcal/mol) = 29.74
|
H298 (kcal/mol) = 29.52
S298 (cal/mol*K) = -0.91
G298 (kcal/mol) = 29.80
|
| ! Library reaction: Unclassified
CH3+O2=CH3O+O 3.083000e+13 0.000 28.800
|
! Library reaction: Unclassified
O2(2)+CH3(18)=O(7)+CH3O(26) 8.104000e+12 0.000 28.297
|
|
|
|
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
|
| 94. |
Unclassified |
20. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +0.6 | +2.6 | +3.3 | +3.6 |
|---|
Arrhenius(A=(3.6e+10,'cm^3/(mol*s)'), n=0, Ea=(8.94,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -0.6 | +2.4 | +3.7 | +4.4 |
|---|
Arrhenius(A=(99.77,'cm^3/(mol*s)'), n=2.86, Ea=(9.768,'kcal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -52.09
S298 (cal/mol*K) = 0.79
G298 (kcal/mol) = -52.32
|
H298 (kcal/mol) = -52.29
S298 (cal/mol*K) = 0.85
G298 (kcal/mol) = -52.54
|
| ! Library reaction: Unclassified
CH3+O2=CH2O+OH 3.600000e+10 0.000 8.940
|
! Library reaction: Unclassified
O2(2)+CH3(18)=OH(8)+CH2O(19) 9.977000e+01 2.860 9.768
|
|
|
|
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
|
| 95. |
Unclassified |
1. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.0 | +6.0 | +6.0 | +6.0 |
|---|
Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.4 | +6.4 | +6.6 | +6.8 |
|---|
Arrhenius(A=(126900,'cm^3/(mol*s)'), n=2.228, Ea=(-3.022,'kcal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -55.94
S298 (cal/mol*K) = -7.55
G298 (kcal/mol) = -53.69
|
H298 (kcal/mol) = -55.81
S298 (cal/mol*K) = -7.62
G298 (kcal/mol) = -53.54
|
| ! Library reaction: Unclassified
CH3+HO2=CH4+O2 1.000000e+12 0.000 0.000
|
! Library reaction: Unclassified
HO2(12)+CH3(18)=O2(2)+CH4(1) 1.269000e+05 2.228 -3.022
|
|
|
|
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
|
| 96. |
Unclassified |
34. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.4 | +7.4 | +7.4 | +7.4 |
|---|
Arrhenius(A=(2.411e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.2 | +7.1 | +7.0 | +7.0 |
|---|
Arrhenius(A=(8.821e+12,'cm^3/(mol*s)'), n=0, Ea=(-0.59,'kcal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -24.12
S298 (cal/mol*K) = -1.22
G298 (kcal/mol) = -23.75
|
H298 (kcal/mol) = -24.12
S298 (cal/mol*K) = -1.17
G298 (kcal/mol) = -23.77
|
| ! Library reaction: Unclassified
CH3+HO2=CH3O+OH 2.411000e+13 0.000 0.000
|
! Library reaction: Unclassified
HO2(12)+CH3(18)=OH(8)+CH3O(26) 8.821000e+12 0.000 -0.590
|
|
|
|
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
|
| 97. |
Unclassified |
102. |
Unclassified |
|
* Reaction was found in reverse
Fitted Reverse Kinetics:
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +3.1 | +4.5 | +5.1 | +5.4 |
|---|
Arrhenius(A=(0.760518,'m^3/(mol*s)'), n=1.80664, Ea=(15.7585,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Fitted to 29 data points; dA = *|/ 1.3317, dn = +|- 0.0379229, dEa = +|- 0.198253 kJ/mol""")
Original Kinetics:
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +2.8 | +4.7 | +5.5 | +6.0 |
|---|
Arrhenius(A=(24500,'cm^3/(mol*s)'), n=2.47, Ea=(5.18,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -3.8 | +1.6 | +3.6 | +4.6 |
|---|
Arrhenius(A=(47780,'cm^3/(mol*s)'), n=2.5, Ea=(21,'kcal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -17.46
S298 (cal/mol*K) = -3.12
G298 (kcal/mol) = -16.53
|
H298 (kcal/mol) = 17.46
S298 (cal/mol*K) = 3.19
G298 (kcal/mol) = 16.51
|
| ! Library reaction: Unclassified
CH3+H2O2=CH4+HO2 2.450000e+04 2.470 5.180
|
! Library reaction: Unclassified
HO2(12)+CH4(1)=H2O2(13)+CH3(18) 4.778000e+04 2.500 21.000
|
|
|
|
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
|
| 99. |
Unclassified |
113. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.5 | +7.5 | +7.5 | +7.5 |
|---|
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.5 | +7.5 | +7.5 | +7.5 |
|---|
Arrhenius(A=(3.062e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -54.13
S298 (cal/mol*K) = -6.80
G298 (kcal/mol) = -52.11
|
H298 (kcal/mol) = -54.47
S298 (cal/mol*K) = -6.85
G298 (kcal/mol) = -52.43
|
| ! Library reaction: Unclassified
CH+CH3=C2H3+H 3.000000e+13 0.000 0.000
|
! Library reaction: Unclassified
CH(5)+CH3(18)=H(6)+C2H3(28) 3.062000e+13 0.000 0.000
|
|
|
|
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
|
| 100. |
Unclassified |
89. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.9 | +6.9 | +6.9 | +6.9 |
|---|
Arrhenius(A=(8.48e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.7 | +6.7 | +6.7 | +6.7 |
|---|
Arrhenius(A=(5.3e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -89.39
S298 (cal/mol*K) = -8.20
G298 (kcal/mol) = -86.95
|
H298 (kcal/mol) = -89.29
S298 (cal/mol*K) = -8.29
G298 (kcal/mol) = -86.82
|
| ! Library reaction: Unclassified
CH3+HCO=CH4+CO 8.480000e+12 0.000 0.000
|
! Library reaction: Unclassified
HCO(16)+CH3(18)=CO(14)+CH4(1) 5.300000e+12 0.000 0.000
|
|
|
|
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
|
| 101. |
Unclassified |
72. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +2.5 | +4.7 | +5.6 | +6.2 |
|---|
Arrhenius(A=(3320,'cm^3/(mol*s)'), n=2.81, Ea=(5.86,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +2.7 | +4.6 | +5.6 | +6.1 |
|---|
Arrhenius(A=(32.13,'cm^3/(mol*s)'), n=3.36, Ea=(4.31,'kcal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -16.95
S298 (cal/mol*K) = -0.49
G298 (kcal/mol) = -16.80
|
H298 (kcal/mol) = -16.67
S298 (cal/mol*K) = -0.57
G298 (kcal/mol) = -16.50
|
| ! Library reaction: Unclassified
CH2O+CH3=CH4+HCO 3.320000e+03 2.810 5.860
|
! Library reaction: Unclassified
CH2O(19)+CH3(18)=HCO(16)+CH4(1) 3.213000e+01 3.360 4.310
|
|
|
|
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
|
| 102. |
Unclassified |
199. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.6 | +7.6 | +7.6 | +7.6 |
|---|
Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +8.0 | +8.0 | +8.0 | +8.0 |
|---|
Arrhenius(A=(9.824e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -64.23
S298 (cal/mol*K) = -13.00
G298 (kcal/mol) = -60.36
|
H298 (kcal/mol) = -63.97
S298 (cal/mol*K) = -13.17
G298 (kcal/mol) = -60.05
|
| ! Library reaction: Unclassified
CH2+CH3=C2H4+H 4.000000e+13 0.000 0.000
|
! Library reaction: Unclassified
CH2(T)(17)+CH3(18)=H(6)+C2H4(29) 9.824000e+13 0.000 0.000
|
|
|
|
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
|
| 103. |
Unclassified |
164. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.3 | +7.2 | +7.2 | +7.1 |
|---|
Arrhenius(A=(1.2e+13,'cm^3/(mol*s)'), n=0, Ea=(-0.57,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.4 | +7.3 | +7.2 | +7.2 |
|---|
Arrhenius(A=(1.4e+13,'cm^3/(mol*s)'), n=0, Ea=(-0.497,'kcal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -73.21
S298 (cal/mol*K) = -11.76
G298 (kcal/mol) = -69.70
|
H298 (kcal/mol) = -72.95
S298 (cal/mol*K) = -11.73
G298 (kcal/mol) = -69.46
|
| ! Library reaction: Unclassified
CH2*+CH3=C2H4+H 1.200000e+13 0.000 -0.570
|
! Library reaction: Unclassified
CH2(S)(24)+CH3(18)=H(6)+C2H4(29) 1.400000e+13 0.000 -0.497
|
|
|
|
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
|
| 104. |
Unclassified |
63. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +7.7 | +7.3 | +6.6 | +5.9 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +7.7 | +7.5 | +7.0 | +6.5 |
|---|
Troe(arrheniusHigh=Arrhenius(A=(4.24e+16,'cm^3/(mol*s)'), n=-0.97, Ea=(0.62,'kcal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.54e+50,'cm^6/(mol^2*s)'), n=-9.67, Ea=(6.22,'kcal/mol'), T0=(1,'K')), alpha=0.5325, T3=(151,'K'), T1=(1040,'K'), T2=(4970,'K'), efficiencies={Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[Ar]"): 0.7, Molecule(smiles="CC"): 3.0, Molecule(smiles="C"): 2.0}) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +7.4 | +7.1 | +6.5 | +5.9 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +7.4 | +7.2 | +6.9 | +6.4 |
|---|
Chebyshev(coeffs=[[12.94,0.3471,-0.06997,0.006099],[-0.7812,0.5601,-0.08562,-0.00305],[-0.4878,0.3276,-0.01385,-0.0131],[-0.2598,0.1489,0.018,-0.008442],[-0.1332,0.05339,0.01856,-0.001042],[-0.06537,0.01377,0.01009,0.002193]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
H298 (kcal/mol) = -90.26
S298 (cal/mol*K) = -37.95
G298 (kcal/mol) = -78.95
|
H298 (kcal/mol) = -90.16
S298 (cal/mol*K) = -37.95
G298 (kcal/mol) = -78.86
|
| ! Library reaction: Unclassified
CH3+CH3(+M)=C2H6(+M) 4.240e+16 -0.970 0.620
CO/1.50/ CH4/2.00/ CO2/2.00/ C2H6/3.00/ AR/0.70/ H2/2.00/ H2O/6.00/
LOW/ 3.540e+50 -9.670 6.220 /
TROE/ 5.325e-01 151 1.04e+03 4.97e+03 /
|
! Library reaction: Unclassified
CH3(18)+CH3(18)(+M)=C2H6(30)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ 1.294e+01 3.471e-01 -6.997e-02 6.099e-03 /
CHEB/ -7.812e-01 5.601e-01 -8.562e-02 -3.050e-03 /
CHEB/ -4.878e-01 3.276e-01 -1.385e-02 -1.310e-02 /
CHEB/ -2.598e-01 1.489e-01 1.800e-02 -8.442e-03 /
CHEB/ -1.332e-01 5.339e-02 1.856e-02 -1.042e-03 /
CHEB/ -6.537e-02 1.377e-02 1.009e-02 2.193e-03 /
|
|
|
|
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
|
| 105. |
Unclassified |
45. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +2.8 | +5.1 | +5.9 | +6.3 |
|---|
Arrhenius(A=(1.408e+13,'cm^3/(mol*s)'), n=0.1, Ea=(10.6,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +2.5 | +4.9 | +5.7 | +6.1 |
|---|
Arrhenius(A=(7.621e+12,'cm^3/(mol*s)'), n=0.1, Ea=(10.6,'kcal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = 10.24
S298 (cal/mol*K) = -6.26
G298 (kcal/mol) = 12.11
|
H298 (kcal/mol) = 10.59
S298 (cal/mol*K) = -7.24
G298 (kcal/mol) = 12.75
|
| ! Library reaction: Unclassified
CH3+CH3=C2H5+H 1.408000e+13 0.100 10.600
|
! Library reaction: Unclassified
CH3(18)+CH3(18)=H(6)+C2H5(31) 7.621000e+12 0.100 10.600
|
|
|
|
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
|
| 107. |
Unclassified |
582. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.4 | +7.4 | +7.4 | +7.4 |
|---|
Arrhenius(A=(2.41e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +8.0 | +8.0 | +8.0 | +8.0 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +7.8 | +7.9 | +8.0 | +8.0 |
|---|
Chebyshev(coeffs=[[13.83,-0.2698,-0.1487,-0.05041],[0.1509,0.249,0.1278,0.03418],[0.01462,0.03241,0.0254,0.01557],[-0.007836,-0.008609,-0.002631,0.001408],[-0.006429,-0.008548,-0.005092,-0.002007],[-0.002688,-0.003309,-0.002407,-0.0014]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
H298 (kcal/mol) = -35.64
S298 (cal/mol*K) = -8.60
G298 (kcal/mol) = -33.08
|
H298 (kcal/mol) = -34.53
S298 (cal/mol*K) = -9.29
G298 (kcal/mol) = -31.76
|
| ! Library reaction: Unclassified
C2H+CH3=C3H3+H 2.410000e+13 0.000 0.000
|
! Library reaction: Unclassified
CH3(18)+C2H(21)(+M)=H(6)+C3H3(635)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ 1.383e+01 -2.698e-01 -1.487e-01 -5.041e-02 /
CHEB/ 1.509e-01 2.490e-01 1.278e-01 3.418e-02 /
CHEB/ 1.462e-02 3.241e-02 2.540e-02 1.557e-02 /
CHEB/ -7.836e-03 -8.609e-03 -2.631e-03 1.408e-03 /
CHEB/ -6.429e-03 -8.548e-03 -5.092e-03 -2.007e-03 /
CHEB/ -2.688e-03 -3.309e-03 -2.407e-03 -1.400e-03 /
|
|
|
|
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
|
| 108. |
Unclassified |
1106. |
Unclassified |
|
* Reaction was found in reverse
Fitted Reverse Kinetics:
Pressure dependent
Original Kinetics:
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +6.1 | +5.3 | +4.6 | +4.1 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +7.0 | +6.3 | +5.6 | +5.1 |
|---|
Troe(arrheniusHigh=Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(8.6e+28,'cm^6/(mol^2*s)'), n=-4, Ea=(3.025,'kcal/mol'), T0=(1,'K')), alpha=0.8902, T3=(144,'K'), T1=(2840,'K'), T2=(45600,'K'), efficiencies={Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="CC"): 3.0, Molecule(smiles="C"): 2.0}) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -32.3 | -9.9 | -2.8 | +0.6 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -31.6 | -9.0 | -1.8 | +1.6 |
|---|
Chebyshev(coeffs=[[-29.81,1.578,-0.1991,-0.04289],[32.97,0.3837,0.1591,0.01475],[-0.3618,0.06254,0.04484,0.02153],[-0.1865,-0.01701,-0.000787,0.007236],[-0.08848,-0.01192,-0.00647,-0.001287],[-0.03876,-0.004296,-0.003404,-0.001997]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
H298 (kcal/mol) = -105.15
S298 (cal/mol*K) = -26.09
G298 (kcal/mol) = -97.37
|
H298 (kcal/mol) = 105.16
S298 (cal/mol*K) = 25.90
G298 (kcal/mol) = 97.45
|
| ! Library reaction: Unclassified
CH3O+H(+M)=CH3OH(+M) 5.000e+13 0.000 0.000
CO/1.50/ CH4/2.00/ CO2/2.00/ C2H6/3.00/ H2/2.00/ H2O/6.00/
LOW/ 8.600e+28 -4.000 3.025 /
TROE/ 8.902e-01 144 2.84e+03 4.56e+04 /
|
! Library reaction: Unclassified
CH3OH(25)(+M)=H(6)+CH3O(26)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -2.981e+01 1.578e+00 -1.991e-01 -4.289e-02 /
CHEB/ 3.297e+01 3.837e-01 1.591e-01 1.475e-02 /
CHEB/ -3.618e-01 6.254e-02 4.484e-02 2.153e-02 /
CHEB/ -1.865e-01 -1.701e-02 -7.870e-04 7.236e-03 /
CHEB/ -8.848e-02 -1.192e-02 -6.470e-03 -1.287e-03 /
CHEB/ -3.876e-02 -4.296e-03 -3.404e-03 -1.997e-03 /
|
|
|
|
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
|
| 109. |
Unclassified |
541. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.8 | +5.3 | +5.6 | +5.8 |
|---|
Arrhenius(A=(3.4e+06,'cm^3/(mol*s)'), n=1.6, Ea=(0,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.3 | +6.7 | +7.0 | +7.2 |
|---|
Arrhenius(A=(1.29e+07,'cm^3/(mol*s)'), n=1.82, Ea=(-0.703,'kcal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -9.08
S298 (cal/mol*K) = 2.36
G298 (kcal/mol) = -9.79
|
H298 (kcal/mol) = -9.08
S298 (cal/mol*K) = 2.36
G298 (kcal/mol) = -9.79
|
| ! Library reaction: Unclassified
CH3O+H=CH2OH+H 3.400000e+06 1.600 0.000
|
! Library reaction: Unclassified
H(6)+CH3O(26)=H(6)+CH2OH(32) 1.290000e+07 1.820 -0.703
|
|
|
|
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
|
| 110. |
Unclassified |
36. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.3 | +7.3 | +7.3 | +7.3 |
|---|
Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.3 | +7.4 | +7.5 | +7.5 |
|---|
Arrhenius(A=(3.79e+13,'cm^3/(mol*s)'), n=0, Ea=(0.596,'kcal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -83.07
S298 (cal/mol*K) = 0.11
G298 (kcal/mol) = -83.10
|
H298 (kcal/mol) = -83.21
S298 (cal/mol*K) = 0.11
G298 (kcal/mol) = -83.24
|
| ! Library reaction: Unclassified
CH3O+H=CH2O+H2 2.000000e+13 0.000 0.000
|
! Library reaction: Unclassified
H(6)+CH3O(26)=H2(9)+CH2O(19) 3.790000e+13 0.000 0.596
|
|
|
|
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
|
| 111. |
Unclassified |
37. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.5 | +7.5 | +7.5 | +7.5 |
|---|
Arrhenius(A=(3.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.9 | +7.8 | +7.8 | +7.7 |
|---|
Arrhenius(A=(3.88e+14,'cm^3/(mol*s)'), n=-0.264, Ea=(-0.026,'kcal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -13.04
S298 (cal/mol*K) = 6.86
G298 (kcal/mol) = -15.08
|
H298 (kcal/mol) = -13.20
S298 (cal/mol*K) = 6.91
G298 (kcal/mol) = -15.26
|
| ! Library reaction: Unclassified
CH3O+H=CH3+OH 3.200000e+13 0.000 0.000
|
! Library reaction: Unclassified
H(6)+CH3O(26)=OH(8)+CH3(18) 3.880000e+14 -0.264 -0.026
|
|
|
|
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
|
| 112. |
Unclassified |
165. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.2 | +7.2 | +7.2 | +7.2 |
|---|
Arrhenius(A=(1.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.3 | +6.5 | +6.6 | +6.6 |
|---|
Arrhenius(A=(1.97e+11,'cm^3/(mol*s)'), n=0.414, Ea=(0.243,'kcal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -12.17
S298 (cal/mol*K) = 6.94
G298 (kcal/mol) = -14.24
|
H298 (kcal/mol) = -12.38
S298 (cal/mol*K) = 6.87
G298 (kcal/mol) = -14.42
|
| ! Library reaction: Unclassified
CH3O+H=CH2*+H2O 1.600000e+13 0.000 0.000
|
! Library reaction: Unclassified
H(6)+CH3O(26)=H2O(3)+CH2(S)(24) 1.970000e+11 0.414 0.243
|
|
|
|
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
|
| 113. |
Unclassified |
38. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.0 | +7.0 | +7.0 | +7.0 |
|---|
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.6 | +6.6 | +6.6 | +6.6 |
|---|
Arrhenius(A=(3.78e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -81.55
S298 (cal/mol*K) = 1.71
G298 (kcal/mol) = -82.06
|
H298 (kcal/mol) = -81.81
S298 (cal/mol*K) = 1.76
G298 (kcal/mol) = -82.34
|
| ! Library reaction: Unclassified
CH3O+O=CH2O+OH 1.000000e+13 0.000 0.000
|
! Library reaction: Unclassified
O(7)+CH3O(26)=OH(8)+CH2O(19) 3.780000e+12 0.000 0.000
|
|
|
|
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
|
| 114. |
Unclassified |
39. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.7 | +6.7 | +6.7 | +6.7 |
|---|
Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.3 | +7.3 | +7.3 | +7.3 |
|---|
Arrhenius(A=(1.81e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -97.74
S298 (cal/mol*K) = -2.48
G298 (kcal/mol) = -97.00
|
H298 (kcal/mol) = -97.77
S298 (cal/mol*K) = -2.58
G298 (kcal/mol) = -97.00
|
| ! Library reaction: Unclassified
CH3O+OH=CH2O+H2O 5.000000e+12 0.000 0.000
|
! Library reaction: Unclassified
OH(8)+CH3O(26)=H2O(3)+CH2O(19) 1.810000e+13 0.000 0.000
|
|
|
|
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
|
| 115. |
Unclassified |
40. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +3.7 | +5.2 | +6.3 | +7.1 |
|---|
Arrhenius(A=(4.28e-13,'cm^3/(mol*s)'), n=7.6, Ea=(-3.53,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +3.7 | +4.2 | +4.4 | +4.5 |
|---|
Arrhenius(A=(6.32e+10,'cm^3/(mol*s)'), n=0, Ea=(2.603,'kcal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -27.97
S298 (cal/mol*K) = 2.02
G298 (kcal/mol) = -28.57
|
H298 (kcal/mol) = -28.17
S298 (cal/mol*K) = 2.02
G298 (kcal/mol) = -28.77
|
| ! Library reaction: Unclassified
CH3O+O2=CH2O+HO2 4.280000e-13 7.600 -3.530
|
! Library reaction: Unclassified
O2(2)+CH3O(26)=HO2(12)+CH2O(19) 6.320000e+10 0.000 2.603
|
|
|
|
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
|
| 116. |
Unclassified |
1074. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +6.3 | +5.3 | +4.5 | +3.9 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +6.8 | +6.2 | +5.5 | +4.9 |
|---|
Troe(arrheniusHigh=Arrhenius(A=(1.8e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3e+31,'cm^6/(mol^2*s)'), n=-4.8, Ea=(3.3,'kcal/mol'), T0=(1,'K')), alpha=0.7679, T3=(338,'K'), T1=(1810,'K'), T2=(5080,'K'), efficiencies={Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="CC"): 3.0, Molecule(smiles="C"): 2.0}) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +7.1 | +6.5 | +5.8 | +5.2 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +7.4 | +7.2 | +6.7 | +6.2 |
|---|
Chebyshev(coeffs=[[12.34,1.171,-0.2322,0.005512],[-0.7787,0.6927,0.1158,-0.04879],[-0.4603,0.1452,0.08661,0.01283],[-0.2085,-0.009997,0.0226,0.01779],[-0.09337,-0.0185,-0.004206,0.005655],[-0.04021,-0.009366,-0.00576,-0.0005912]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
H298 (kcal/mol) = -96.06
S298 (cal/mol*K) = -28.46
G298 (kcal/mol) = -87.58
|
H298 (kcal/mol) = -96.08
S298 (cal/mol*K) = -28.26
G298 (kcal/mol) = -87.66
|
| ! Library reaction: Unclassified
CH2OH+H(+M)=CH3OH(+M) 1.800e+13 0.000 0.000
CO/1.50/ CH4/2.00/ CO2/2.00/ C2H6/3.00/ H2/2.00/ H2O/6.00/
LOW/ 3.000e+31 -4.800 3.300 /
TROE/ 7.679e-01 338 1.81e+03 5.08e+03 /
|
! Library reaction: Unclassified
H(6)+CH2OH(32)(+M)=CH3OH(25)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ 1.234e+01 1.171e+00 -2.322e-01 5.512e-03 /
CHEB/ -7.787e-01 6.927e-01 1.158e-01 -4.879e-02 /
CHEB/ -4.603e-01 1.452e-01 8.661e-02 1.283e-02 /
CHEB/ -2.085e-01 -9.997e-03 2.260e-02 1.779e-02 /
CHEB/ -9.337e-02 -1.850e-02 -4.206e-03 5.655e-03 /
CHEB/ -4.021e-02 -9.366e-03 -5.760e-03 -5.912e-04 /
|
|
|
|
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
|
| 117. |
Unclassified |
542. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.3 | +7.3 | +7.3 | +7.3 |
|---|
Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.4 | +7.4 | +7.4 | +7.4 |
|---|
Arrhenius(A=(2.44e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -73.99
S298 (cal/mol*K) = -2.26
G298 (kcal/mol) = -73.32
|
H298 (kcal/mol) = -74.13
S298 (cal/mol*K) = -2.26
G298 (kcal/mol) = -73.46
|
| ! Library reaction: Unclassified
CH2OH+H=CH2O+H2 2.000000e+13 0.000 0.000
|
! Library reaction: Unclassified
H(6)+CH2OH(32)=H2(9)+CH2O(19) 2.440000e+13 0.000 0.000
|
|
|
|
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
|
| 118. |
Unclassified |
543. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.1 | +7.1 | +7.1 | +7.1 |
|---|
Arrhenius(A=(1.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.9 | +7.9 | +8.0 | +8.0 |
|---|
Arrhenius(A=(2.006e+13,'cm^3/(mol*s)'), n=0.198, Ea=(-0.241,'kcal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -3.96
S298 (cal/mol*K) = 4.50
G298 (kcal/mol) = -5.30
|
H298 (kcal/mol) = -4.11
S298 (cal/mol*K) = 4.55
G298 (kcal/mol) = -5.47
|
| ! Library reaction: Unclassified
CH2OH+H=CH3+OH 1.200000e+13 0.000 0.000
|
! Library reaction: Unclassified
H(6)+CH2OH(32)=OH(8)+CH3(18) 2.006000e+13 0.198 -0.241
|
|
|
|
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
|
| 119. |
Unclassified |
544. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.8 | +6.8 | +6.8 | +6.8 |
|---|
Arrhenius(A=(6e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.4 | +6.6 | +6.7 | +6.8 |
|---|
Arrhenius(A=(1.28e+11,'cm^3/(mol*s)'), n=0.516, Ea=(0.215,'kcal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -3.09
S298 (cal/mol*K) = 4.58
G298 (kcal/mol) = -4.46
|
H298 (kcal/mol) = -3.29
S298 (cal/mol*K) = 4.51
G298 (kcal/mol) = -4.64
|
| ! Library reaction: Unclassified
CH2OH+H=CH2*+H2O 6.000000e+12 0.000 0.000
|
! Library reaction: Unclassified
H(6)+CH2OH(32)=H2O(3)+CH2(S)(24) 1.280000e+11 0.516 0.215
|
|
|
|
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
|
| 120. |
Unclassified |
545. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.0 | +7.0 | +7.0 | +7.0 |
|---|
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +8.0 | +8.0 | +8.0 | +8.0 |
|---|
Arrhenius(A=(9.03e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -72.47
S298 (cal/mol*K) = -0.66
G298 (kcal/mol) = -72.27
|
H298 (kcal/mol) = -72.73
S298 (cal/mol*K) = -0.60
G298 (kcal/mol) = -72.55
|
| ! Library reaction: Unclassified
CH2OH+O=CH2O+OH 1.000000e+13 0.000 0.000
|
! Library reaction: Unclassified
O(7)+CH2OH(32)=OH(8)+CH2O(19) 9.030000e+13 0.000 0.000
|
|
|
|
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
|
| 121. |
Unclassified |
546. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.7 | +6.7 | +6.7 | +6.7 |
|---|
Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.4 | +7.4 | +7.4 | +7.4 |
|---|
Arrhenius(A=(2.41e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -88.66
S298 (cal/mol*K) = -4.85
G298 (kcal/mol) = -87.21
|
H298 (kcal/mol) = -88.69
S298 (cal/mol*K) = -4.94
G298 (kcal/mol) = -87.21
|
| ! Library reaction: Unclassified
CH2OH+OH=CH2O+H2O 5.000000e+12 0.000 0.000
|
! Library reaction: Unclassified
OH(8)+CH2OH(32)=H2O(3)+CH2O(19) 2.410000e+13 0.000 0.000
|
|
|
|
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
|
| 122. |
Unclassified |
547. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.9 | +7.1 | +7.1 | +7.2 |
|---|
Arrhenius(A=(1.8e+13,'cm^3/(mol*s)'), n=0, Ea=(0.9,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.2 | +7.0 | +7.3 | +7.5 |
|---|
Arrhenius(A=(7.298e+13,'cm^3/(mol*s)'), n=0, Ea=(3.736,'kcal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -18.89
S298 (cal/mol*K) = -0.35
G298 (kcal/mol) = -18.78
|
H298 (kcal/mol) = -19.09
S298 (cal/mol*K) = -0.34
G298 (kcal/mol) = -18.99
|
| ! Library reaction: Unclassified
CH2OH+O2=CH2O+HO2 1.800000e+13 0.000 0.900
|
! Library reaction: Unclassified
O2(2)+CH2OH(32)=HO2(12)+CH2O(19) 7.298000e+13 0.000 3.736
|
|
|
|
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
|
| 123. |
Unclassified |
16. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +2.5 | +5.3 | +6.4 | +7.0 |
|---|
Arrhenius(A=(6.6e+08,'cm^3/(mol*s)'), n=1.62, Ea=(10.84,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +2.2 | +5.1 | +6.2 | +6.9 |
|---|
Arrhenius(A=(478100,'cm^3/(mol*s)'), n=2.5, Ea=(9.588,'kcal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = 0.84
S298 (cal/mol*K) = 5.64
G298 (kcal/mol) = -0.84
|
H298 (kcal/mol) = 0.77
S298 (cal/mol*K) = 5.71
G298 (kcal/mol) = -0.93
|
| ! Library reaction: Unclassified
CH4+H=CH3+H2 6.600000e+08 1.620 10.840
|
! Library reaction: Unclassified
H(6)+CH4(1)=H2(9)+CH3(18) 4.781000e+05 2.500 9.588
|
|
|
|
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
|
| 124. |
Unclassified |
32. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +3.3 | +5.6 | +6.5 | +7.0 |
|---|
Arrhenius(A=(1.02e+09,'cm^3/(mol*s)'), n=1.5, Ea=(8.6,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +3.3 | +5.7 | +6.6 | +7.1 |
|---|
Arrhenius(A=(6.786e+08,'cm^3/(mol*s)'), n=1.56, Ea=(8.485,'kcal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = 2.36
S298 (cal/mol*K) = 7.24
G298 (kcal/mol) = 0.20
|
H298 (kcal/mol) = 2.17
S298 (cal/mol*K) = 7.36
G298 (kcal/mol) = -0.02
|
| ! Library reaction: Unclassified
CH4+O=CH3+OH 1.020000e+09 1.500 8.600
|
! Library reaction: Unclassified
O(7)+CH4(1)=OH(8)+CH3(18) 6.786000e+08 1.560 8.485
|
|
|
|
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
|
| 125. |
Unclassified |
5. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.0 | +6.1 | +6.6 | +6.9 |
|---|
Arrhenius(A=(1e+08,'cm^3/(mol*s)'), n=1.6, Ea=(3.12,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.8 | +6.0 | +6.6 | +6.9 |
|---|
Arrhenius(A=(983900,'cm^3/(mol*s)'), n=2.182, Ea=(2.446,'kcal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -13.83
S298 (cal/mol*K) = 3.05
G298 (kcal/mol) = -14.74
|
H298 (kcal/mol) = -13.79
S298 (cal/mol*K) = 3.02
G298 (kcal/mol) = -14.68
|
| ! Library reaction: Unclassified
CH4+OH=CH3+H2O 1.000000e+08 1.600 3.120
|
! Library reaction: Unclassified
OH(8)+CH4(1)=H2O(3)+CH3(18) 9.839000e+05 2.182 2.446
|
|
|
|
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
|
| 126. |
Unclassified |
47. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.8 | +7.8 | +7.8 | +7.8 |
|---|
Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.7 | +7.6 | +7.5 | +7.5 |
|---|
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(-0.397,'kcal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -60.29
S298 (cal/mol*K) = -8.45
G298 (kcal/mol) = -57.77
|
H298 (kcal/mol) = -59.94
S298 (cal/mol*K) = -8.38
G298 (kcal/mol) = -57.44
|
| ! Library reaction: Unclassified
CH+CH4=C2H4+H 6.000000e+13 0.000 0.000
|
! Library reaction: Unclassified
CH(5)+CH4(1)=H(6)+C2H4(29) 3.000000e+13 0.000 -0.397
|
|
|
|
IDENTICAL KINETICS WERE FOUND FOR THIS REACTION.
|
| 127. |
Unclassified |
200. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +2.2 | +4.6 | +5.5 | +6.1 |
|---|
Arrhenius(A=(2.46e+06,'cm^3/(mol*s)'), n=2, Ea=(8.27,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +2.2 | +4.6 | +5.5 | +6.1 |
|---|
Arrhenius(A=(2.483e+06,'cm^3/(mol*s)'), n=2, Ea=(8.27,'kcal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -5.72
S298 (cal/mol*K) = 1.73
G298 (kcal/mol) = -6.24
|
H298 (kcal/mol) = -5.62
S298 (cal/mol*K) = 1.62
G298 (kcal/mol) = -6.11
|
| ! Library reaction: Unclassified
CH2+CH4=CH3+CH3 2.460000e+06 2.000 8.270
|
! Library reaction: Unclassified
CH2(T)(17)+CH4(1)=CH3(18)+CH3(18) 2.483000e+06 2.000 8.270
|
|
|
|
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
|
| 128. |
Unclassified |
166. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.5 | +7.3 | +7.3 | +7.3 |
|---|
Arrhenius(A=(1.6e+13,'cm^3/(mol*s)'), n=0, Ea=(-0.57,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.5 | +7.4 | +7.3 | +7.3 |
|---|
Arrhenius(A=(1.867e+13,'cm^3/(mol*s)'), n=0, Ea=(-0.497,'kcal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -14.70
S298 (cal/mol*K) = 2.97
G298 (kcal/mol) = -15.58
|
H298 (kcal/mol) = -14.61
S298 (cal/mol*K) = 3.06
G298 (kcal/mol) = -15.52
|
| ! Library reaction: Unclassified
CH2*+CH4=CH3+CH3 1.600000e+13 0.000 -0.570
|
! Library reaction: Unclassified
CH2(S)(24)+CH4(1)=CH3(18)+CH3(18) 1.867000e+13 0.000 -0.497
|
|
|
|
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
|
| 129. |
Unclassified |
141. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.0 | +6.1 | +6.2 | +6.2 |
|---|
Arrhenius(A=(1.81e+12,'cm^3/(mol*s)'), n=0, Ea=(0.5,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.9 | +7.0 | +7.0 | +7.0 |
|---|
Arrhenius(A=(1.3e+13,'cm^3/(mol*s)'), n=0, Ea=(0.6,'kcal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -27.85
S298 (cal/mol*K) = -1.14
G298 (kcal/mol) = -27.50
|
H298 (kcal/mol) = -28.35
S298 (cal/mol*K) = -1.07
G298 (kcal/mol) = -28.03
|
| ! Library reaction: Unclassified
C2H+CH4=C2H2+CH3 1.810000e+12 0.000 0.500
|
! Library reaction: Unclassified
CH4(1)+C2H(21)=CH3(18)+C2H2(22) 1.300000e+13 0.000 0.600
|
|
|
|
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
|
| 130. |
Unclassified |
1049. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.8 | +6.5 | +7.2 | +7.6 |
|---|
Arrhenius(A=(1.7e+07,'cm^3/(mol*s)'), n=2.1, Ea=(4.87,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.0 | +6.0 | +6.8 | +7.3 |
|---|
Arrhenius(A=(1.55e+06,'cm^3/(mol*s)'), n=2.351, Ea=(5.912,'kcal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -8.14
S298 (cal/mol*K) = 4.86
G298 (kcal/mol) = -9.59
|
H298 (kcal/mol) = -8.13
S298 (cal/mol*K) = 4.65
G298 (kcal/mol) = -9.51
|
| ! Library reaction: Unclassified
CH3OH+H=CH2OH+H2 1.700000e+07 2.100 4.870
|
! Library reaction: Unclassified
H(6)+CH3OH(25)=H2(9)+CH2OH(32) 1.550000e+06 2.351 5.912
|
|
|
|
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
|
| 131. |
Unclassified |
1050. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.2 | +5.9 | +6.6 | +7.0 |
|---|
Arrhenius(A=(4.2e+06,'cm^3/(mol*s)'), n=2.1, Ea=(4.87,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +1.7 | +4.7 | +5.9 | +6.6 |
|---|
Arrhenius(A=(5.49e+06,'cm^3/(mol*s)'), n=2.147, Ea=(11.134,'kcal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = 0.94
S298 (cal/mol*K) = 2.49
G298 (kcal/mol) = 0.20
|
H298 (kcal/mol) = 0.96
S298 (cal/mol*K) = 2.29
G298 (kcal/mol) = 0.27
|
| ! Library reaction: Unclassified
CH3OH+H=CH3O+H2 4.200000e+06 2.100 4.870
|
! Library reaction: Unclassified
H(6)+CH3OH(25)=H2(9)+CH3O(26) 5.490000e+06 2.147 11.134
|
|
|
|
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
|
| 132. |
Unclassified |
1051. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.0 | +6.4 | +7.1 | +7.5 |
|---|
Arrhenius(A=(388000,'cm^3/(mol*s)'), n=2.5, Ea=(3.1,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.1 | +6.2 | +6.6 | +6.8 |
|---|
Arrhenius(A=(2.47e+13,'cm^3/(mol*s)'), n=0, Ea=(5.306,'kcal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -6.62
S298 (cal/mol*K) = 6.45
G298 (kcal/mol) = -8.54
|
H298 (kcal/mol) = -6.73
S298 (cal/mol*K) = 6.31
G298 (kcal/mol) = -8.61
|
| ! Library reaction: Unclassified
CH3OH+O=CH2OH+OH 3.880000e+05 2.500 3.100
|
! Library reaction: Unclassified
O(7)+CH3OH(25)=OH(8)+CH2OH(32) 2.470000e+13 0.000 5.306
|
|
|
|
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
|
| 133. |
Unclassified |
1052. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +3.7 | +5.5 | +6.3 | +6.8 |
|---|
Arrhenius(A=(130000,'cm^3/(mol*s)'), n=2.5, Ea=(5,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +3.0 | +4.9 | +5.6 | +5.9 |
|---|
Arrhenius(A=(8.2e+12,'cm^3/(mol*s)'), n=0, Ea=(9.04,'kcal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = 2.46
S298 (cal/mol*K) = 4.09
G298 (kcal/mol) = 1.24
|
H298 (kcal/mol) = 2.36
S298 (cal/mol*K) = 3.94
G298 (kcal/mol) = 1.18
|
| ! Library reaction: Unclassified
CH3OH+O=CH3O+OH 1.300000e+05 2.500 5.000
|
! Library reaction: Unclassified
O(7)+CH3OH(25)=OH(8)+CH3O(26) 8.200000e+12 0.000 9.040
|
|
|
|
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
|
| 134. |
Unclassified |
1053. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.9 | +6.3 | +6.6 | +6.9 |
|---|
Arrhenius(A=(1.44e+06,'cm^3/(mol*s)'), n=2, Ea=(-0.84,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.0 | +6.5 | +6.8 | +7.1 |
|---|
Arrhenius(A=(142000,'cm^3/(mol*s)'), n=2.37, Ea=(-0.965,'kcal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -22.81
S298 (cal/mol*K) = 2.26
G298 (kcal/mol) = -23.48
|
H298 (kcal/mol) = -22.68
S298 (cal/mol*K) = 1.97
G298 (kcal/mol) = -23.27
|
| ! Library reaction: Unclassified
CH3OH+OH=CH2OH+H2O 1.440000e+06 2.000 -0.840
|
! Library reaction: Unclassified
OH(8)+CH3OH(25)=H2O(3)+CH2OH(32) 1.420000e+05 2.370 -0.965
|
|
|
|
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
|
| 135. |
Unclassified |
1054. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.5 | +6.5 | +6.9 | +7.2 |
|---|
Arrhenius(A=(6.3e+06,'cm^3/(mol*s)'), n=2, Ea=(1.5,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.5 | +6.3 | +6.8 | +7.1 |
|---|
Arrhenius(A=(16000,'cm^3/(mol*s)'), n=2.7, Ea=(0.053,'kcal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -13.73
S298 (cal/mol*K) = -0.10
G298 (kcal/mol) = -13.70
|
H298 (kcal/mol) = -13.60
S298 (cal/mol*K) = -0.40
G298 (kcal/mol) = -13.48
|
| ! Library reaction: Unclassified
CH3OH+OH=CH3O+H2O 6.300000e+06 2.000 1.500
|
! Library reaction: Unclassified
OH(8)+CH3OH(25)=H2O(3)+CH3O(26) 1.600000e+04 2.700 0.053
|
|
|
|
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
|
| 136. |
Unclassified |
1063. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +1.2 | +3.8 | +4.8 | +5.3 |
|---|
Arrhenius(A=(3e+07,'cm^3/(mol*s)'), n=1.5, Ea=(9.94,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +1.2 | +4.0 | +5.2 | +5.9 |
|---|
Arrhenius(A=(665,'cm^3/(mol*s)'), n=3.03, Ea=(8.72,'kcal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -8.98
S298 (cal/mol*K) = -0.78
G298 (kcal/mol) = -8.74
|
H298 (kcal/mol) = -8.90
S298 (cal/mol*K) = -1.05
G298 (kcal/mol) = -8.58
|
| ! Library reaction: Unclassified
CH3+CH3OH=CH2OH+CH4 3.000000e+07 1.500 9.940
|
! Library reaction: Unclassified
CH3(18)+CH3OH(25)=CH2OH(32)+CH4(1) 6.650000e+02 3.030 8.720
|
|
|
|
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
|
| 137. |
Unclassified |
1064. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +0.7 | +3.3 | +4.3 | +4.9 |
|---|
Arrhenius(A=(1e+07,'cm^3/(mol*s)'), n=1.5, Ea=(9.94,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +0.7 | +3.2 | +4.3 | +4.9 |
|---|
Arrhenius(A=(21500,'cm^3/(mol*s)'), n=2.27, Ea=(8.71,'kcal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = 0.11
S298 (cal/mol*K) = -3.15
G298 (kcal/mol) = 1.04
|
H298 (kcal/mol) = 0.18
S298 (cal/mol*K) = -3.42
G298 (kcal/mol) = 1.20
|
| ! Library reaction: Unclassified
CH3+CH3OH=CH3O+CH4 1.000000e+07 1.500 9.940
|
! Library reaction: Unclassified
CH3(18)+CH3OH(25)=CH3O(26)+CH4(1) 2.150000e+04 2.270 8.710
|
|
|
|
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
|
| 138. |
Unclassified |
155. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +8.0 | +7.1 | +6.4 | +5.8 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +8.2 | +7.6 | +7.0 | +6.5 |
|---|
Troe(arrheniusHigh=Arrhenius(A=(1e+17,'cm^3/(mol*s)'), n=-1, Ea=(0,'kcal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.75e+33,'cm^6/(mol^2*s)'), n=-4.8, Ea=(1.9,'kcal/mol'), T0=(1,'K')), alpha=0.6464, T3=(132,'K'), T1=(1320,'K'), T2=(5570,'K'), efficiencies={Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[Ar]"): 0.7, Molecule(smiles="CC"): 3.0, Molecule(smiles="C"): 2.0}) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +7.9 | +7.3 | +6.8 | +6.4 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +8.1 | +7.9 | +7.5 | +7.1 |
|---|
Chebyshev(coeffs=[[13.33,0.89,-0.1706,0.007262],[-0.8025,0.6039,0.02771,-0.02408],[-0.3614,0.1286,0.04115,0.00173],[-0.1549,0.02163,0.01154,0.003531],[-0.06929,0.005317,0.001581,0.000668],[-0.03045,0.0003314,0.0005354,5.735e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
H298 (kcal/mol) = -132.89
S298 (cal/mol*K) = -30.38
G298 (kcal/mol) = -123.83
|
H298 (kcal/mol) = -133.33
S298 (cal/mol*K) = -30.38
G298 (kcal/mol) = -124.28
|
| ! Library reaction: Unclassified
C2H+H(+M)=C2H2(+M) 1.000e+17 -1.000 0.000
CO/1.50/ CH4/2.00/ CO2/2.00/ C2H6/3.00/ AR/0.70/ H2/2.00/ H2O/6.00/
LOW/ 3.750e+33 -4.800 1.900 /
TROE/ 6.464e-01 132 1.32e+03 5.57e+03 /
|
! Library reaction: Unclassified
H(6)+C2H(21)(+M)=C2H2(22)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ 1.333e+01 8.900e-01 -1.706e-01 7.262e-03 /
CHEB/ -8.025e-01 6.039e-01 2.771e-02 -2.408e-02 /
CHEB/ -3.614e-01 1.286e-01 4.115e-02 1.730e-03 /
CHEB/ -1.549e-01 2.163e-02 1.154e-02 3.531e-03 /
CHEB/ -6.929e-02 5.317e-03 1.581e-03 6.680e-04 /
CHEB/ -3.045e-02 3.314e-04 5.354e-04 5.735e-05 /
|
|
|
|
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
|
| 139. |
Unclassified |
142. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.7 | +7.7 | +7.7 | +7.7 |
|---|
Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.7 | +7.7 | +7.7 | +7.7 |
|---|
Arrhenius(A=(5.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -78.53
S298 (cal/mol*K) = 1.51
G298 (kcal/mol) = -78.98
|
H298 (kcal/mol) = -79.25
S298 (cal/mol*K) = 1.48
G298 (kcal/mol) = -79.69
|
| ! Library reaction: Unclassified
C2H+O=CH+CO 5.000000e+13 0.000 0.000
|
! Library reaction: Unclassified
O(7)+C2H(21)=CO(14)+CH(5) 5.400000e+13 0.000 0.000
|
|
|
|
IDENTICAL KINETICS WERE FOUND FOR THIS REACTION.
|
| 140. |
Unclassified |
277. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.3 | +7.3 | +7.3 | +7.3 |
|---|
Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.3 | +7.3 | +7.3 | +7.3 |
|---|
Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
|
H298 (kcal/mol) = -49.91
S298 (cal/mol*K) = -8.62
G298 (kcal/mol) = -47.34
|
| ! Library reaction: Unclassified
C2H+OH=H+HCCO 2.000000e+13 0.000 0.000
|
! Library reaction: Unclassified
OH(8)+C2H(21)=H(6)+HCCO(20) 2.000000e+13 0.000 0.000
|
|
|
|
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
|
| 141. |
Unclassified |
144. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.0 | +7.4 | +7.5 | +7.5 |
|---|
Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(1.5,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.3 | +7.2 | +7.1 | +7.1 |
|---|
Arrhenius(A=(1.63e+14,'cm^3/(mol*s)'), n=-0.35, Ea=(0,'kcal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -151.70
S298 (cal/mol*K) = 0.84
G298 (kcal/mol) = -151.95
|
H298 (kcal/mol) = -151.97
S298 (cal/mol*K) = 0.80
G298 (kcal/mol) = -152.21
|
| ! Library reaction: Unclassified
C2H+O2=CO+HCO 5.000000e+13 0.000 1.500
|
! Library reaction: Unclassified
O2(2)+C2H(21)=CO(14)+HCO(16) 1.630000e+14 -0.350 0.000
|
|
|
|
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
|
| 142. |
Unclassified |
143. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.2 | +7.1 | +7.5 | +7.9 |
|---|
Arrhenius(A=(490000,'cm^3/(mol*s)'), n=2.5, Ea=(0.56,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.2 | +7.1 | +7.6 | +7.9 |
|---|
Arrhenius(A=(2.11e+06,'cm^3/(mol*s)'), n=2.32, Ea=(0.882,'kcal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -28.68
S298 (cal/mol*K) = -6.78
G298 (kcal/mol) = -26.66
|
H298 (kcal/mol) = -29.12
S298 (cal/mol*K) = -6.77
G298 (kcal/mol) = -27.11
|
| ! Library reaction: Unclassified
C2H+H2=C2H2+H 4.900000e+05 2.500 0.560
|
! Library reaction: Unclassified
H2(9)+C2H(21)=H(6)+C2H2(22) 2.110000e+06 2.320 0.882
|
|
|
|
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
|
| 147. |
Unclassified |
278. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +8.0 | +8.0 | +8.0 | +8.0 |
|---|
Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +8.1 | +8.1 | +8.1 | +8.1 |
|---|
Arrhenius(A=(1.32e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
|
H298 (kcal/mol) = -18.48
S298 (cal/mol*K) = 6.09
G298 (kcal/mol) = -20.30
|
| ! Library reaction: Unclassified
H+HCCO=CH2*+CO 1.000000e+14 0.000 0.000
|
! Library reaction: Unclassified
H(6)+HCCO(20)=CO(14)+CH2(S)(24) 1.320000e+14 0.000 0.000
|
|
|
|
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
|
| 148. |
Unclassified |
279. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +8.0 | +8.0 | +8.0 | +8.0 |
|---|
Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.9 | +7.9 | +7.9 | +7.9 |
|---|
Arrhenius(A=(1.73e+14,'cm^3/(mol*s)'), n=-0.112, Ea=(0,'kcal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
|
H298 (kcal/mol) = -102.70
S298 (cal/mol*K) = 24.44
G298 (kcal/mol) = -109.98
|
| ! Library reaction: Unclassified
HCCO+O=CO+CO+H 1.000000e+14 0.000 0.000
|
! Library reaction: Unclassified
O(7)+HCCO(20)=H(6)+CO(14)+CO(14) 1.730000e+14 -0.112 0.000
|
|
|
|
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
|
| 149. |
Unclassified |
281. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.8 | +6.0 | +6.1 | +6.1 |
|---|
Arrhenius(A=(1.6e+12,'cm^3/(mol*s)'), n=0, Ea=(0.854,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.8 | +6.0 | +6.1 | +6.1 |
|---|
Arrhenius(A=(1.567e+12,'cm^3/(mol*s)'), n=0, Ea=(0.854,'kcal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
|
H298 (kcal/mol) = -86.37
S298 (cal/mol*K) = 30.45
G298 (kcal/mol) = -95.44
|
| ! Library reaction: Unclassified
HCCO+O2=CO+CO+OH 1.600000e+12 0.000 0.854
|
! Library reaction: Unclassified
O2(2)+HCCO(20)=OH(8)+CO(14)+CO(14) 1.567000e+12 0.000 0.854
|
|
|
|
IDENTICAL KINETICS WERE FOUND FOR THIS REACTION.
|
| 150. |
Unclassified |
282. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.7 | +7.7 | +7.7 | +7.7 |
|---|
Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.7 | +7.7 | +7.7 | +7.7 |
|---|
Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
|
H298 (kcal/mol) = -156.78
S298 (cal/mol*K) = -7.42
G298 (kcal/mol) = -154.57
|
| ! Library reaction: Unclassified
CH+HCCO=C2H2+CO 5.000000e+13 0.000 0.000
|
! Library reaction: Unclassified
CH(5)+HCCO(20)=CO(14)+C2H2(22) 5.000000e+13 0.000 0.000
|
|
|
|
IDENTICAL KINETICS WERE FOUND FOR THIS REACTION.
|
| 151. |
Unclassified |
283. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.5 | +7.5 | +7.5 | +7.5 |
|---|
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.5 | +7.5 | +7.5 | +7.5 |
|---|
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
|
H298 (kcal/mol) = -91.60
S298 (cal/mol*K) = -2.48
G298 (kcal/mol) = -90.86
|
| ! Library reaction: Unclassified
CH2+HCCO=C2H3+CO 3.000000e+13 0.000 0.000
|
! Library reaction: Unclassified
CH2(T)(17)+HCCO(20)=CO(14)+C2H3(28) 3.000000e+13 0.000 0.000
|
|
|
|
IDENTICAL KINETICS WERE FOUND FOR THIS REACTION.
|
| 152. |
Unclassified |
284. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.0 | +7.0 | +7.0 | +7.0 |
|---|
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.0 | +7.0 | +7.0 | +7.0 |
|---|
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
|
H298 (kcal/mol) = -83.31
S298 (cal/mol*K) = 24.64
G298 (kcal/mol) = -90.65
|
| ! Library reaction: Unclassified
HCCO+HCCO=C2H2+CO+CO 1.000000e+13 0.000 0.000
|
! Library reaction: Unclassified
HCCO(20)+HCCO(20)=CO(14)+CO(14)+C2H2(22) 1.000000e+13 0.000 0.000
|
|
 |
⇔ |
 |
|
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
|
| 154. |
Unclassified |
571. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -9.5 | +0.8 | +4.2 | +5.8 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -8.5 | +1.8 | +5.2 | +6.8 |
|---|
Lindemann(arrheniusHigh=Arrhenius(A=(1.091e+18,'s^-1'), n=-0.52, Ea=(50.75,'kcal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.341e+18,'cm^3/(mol*s)'), n=-0.64, Ea=(49.7,'kcal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="C=C"): 2.5, Molecule(smiles="CC"): 3.0, Molecule(smiles="C"): 2.0}) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -12.7 | -2.3 | +1.0 | +2.6 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -11.7 | -1.3 | +2.0 | +3.6 |
|---|
Lindemann(arrheniusHigh=Arrhenius(A=(8e+14,'s^-1'), n=-0.52, Ea=(50.75,'kcal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.45e+15,'cm^3/(mol*s)'), n=-0.64, Ea=(49.7,'kcal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="O"): 6.0, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="C"): 2.0, Molecule(smiles="C=O"): 2.5, Molecule(smiles="CO"): 3.0, Molecule(smiles="CC"): 3.0}) |
H298 (kcal/mol) = 44.60
S298 (cal/mol*K) = 4.81
G298 (kcal/mol) = 43.16
|
H298 (kcal/mol) = 43.99
S298 (cal/mol*K) = 4.81
G298 (kcal/mol) = 42.56
|
| ! Library reaction: Unclassified
C2H2(+M)=H2CC(+M) 1.091e+18 -0.520 50.750
CO/1.50/ CH4/2.00/ C2H4/2.50/ CO2/2.00/ C2H6/3.00/ H2/2.00/ H2O/6.00/
LOW/ 3.341e+18 -0.640 49.700 /
|
! Library reaction: Unclassified
C2H2(22)(+M)=H2CC(23)(+M) 8.000e+14 -0.520 50.750
CO/1.50/ CO2/2.00/ CH3OH/3.00/ CH4/2.00/ H2O/6.00/ CH2O/2.50/ C2H6/3.00/
LOW/ 2.450e+15 -0.640 49.700 /
|
|
|
|
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
|
| 155. |
Unclassified |
134. |
Unclassified |
|
* Reaction was found in reverse
Fitted Reverse Kinetics:
Pressure dependent
Original Kinetics:
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -4.0 | +3.6 | +5.9 | +6.7 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -3.7 | +4.2 | +6.7 | +7.7 |
|---|
Troe(arrheniusHigh=Arrhenius(A=(2.573e+08,'s^-1'), n=1.62, Ea=(37.048,'kcal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.71e+27,'cm^3/(mol*s)'), n=-3.4, Ea=(35.799,'kcal/mol'), T0=(1,'K')), alpha=1.982, T3=(5380,'K'), T1=(4.29,'K'), T2=(-0.08,'K'), efficiencies={Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[Ar]"): 0.7, Molecule(smiles="C#C"): 3.0, Molecule(smiles="C=C"): 3.0, Molecule(smiles="CC"): 3.0, Molecule(smiles="C"): 2.0}) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +6.0 | +6.2 | +5.8 | +5.4 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +6.2 | +6.7 | +6.5 | +6.2 |
|---|
Chebyshev(coeffs=[[11.57,0.7902,-0.1243,0.00792],[0.1452,0.7615,0.006027,-0.02184],[-0.4144,0.2044,0.04761,-0.0006299],[-0.1881,0.02931,0.01646,0.004813],[-0.07017,-0.003905,0.001224,0.00144],[-0.02009,-0.00529,-0.001193,-0.0001727]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
H298 (kcal/mol) = 35.00
S298 (cal/mol*K) = 19.53
G298 (kcal/mol) = 29.18
|
H298 (kcal/mol) = -35.76
S298 (cal/mol*K) = -19.59
G298 (kcal/mol) = -29.92
|
| ! Library reaction: Unclassified
C2H3(+M)=C2H2+H(+M) 2.573e+08 1.620 37.048
CO/1.50/ CH4/2.00/ C2H4/3.00/ CO2/2.00/ C2H6/3.00/ C2H2/3.00/ AR/0.70/ H2/2.00/ H2O/6.00/
LOW/ 1.710e+27 -3.400 35.799 /
TROE/ 1.982e+00 5.38e+03 4.29 -0.08 /
|
! Library reaction: Unclassified
H(6)+C2H2(22)(+M)=C2H3(28)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ 1.157e+01 7.902e-01 -1.243e-01 7.920e-03 /
CHEB/ 1.452e-01 7.615e-01 6.027e-03 -2.184e-02 /
CHEB/ -4.144e-01 2.044e-01 4.761e-02 -6.299e-04 /
CHEB/ -1.881e-01 2.931e-02 1.646e-02 4.813e-03 /
CHEB/ -7.017e-02 -3.905e-03 1.224e-03 1.440e-03 /
CHEB/ -2.009e-02 -5.290e-03 -1.193e-03 -1.727e-04 /
|
|
|
|
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
|
| 156. |
Unclassified |
149. |
Unclassified |
|
* Reaction was found in reverse
Fitted Reverse Kinetics:
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -2.2 | +4.6 | +6.9 | +8.1 |
|---|
Arrhenius(A=(1.23447e+11,'m^3/(mol*s)'), n=0.109452, Ea=(129.726,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Fitted to 29 data points; dA = *|/ 1.22708, dn = +|- 0.0270914, dEa = +|- 0.141628 kJ/mol""")
Original Kinetics:
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -2.8 | +3.1 | +5.0 | +5.8 |
|---|
Arrhenius(A=(4.6e+19,'cm^3/(mol*s)'), n=-1.41, Ea=(28.95,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +9.3 | +9.5 | +9.6 | +9.6 |
|---|
Arrhenius(A=(7.14326e+13,'cm^3/(mol*s)'), n=0.538, Ea=(0,'kcal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = 30.20
S298 (cal/mol*K) = 8.38
G298 (kcal/mol) = 27.71
|
H298 (kcal/mol) = -30.52
S298 (cal/mol*K) = -8.43
G298 (kcal/mol) = -28.01
|
| ! Library reaction: Unclassified
C2H2+O=C2H+OH 4.600000e+19 -1.410 28.950
|
! Library reaction: Unclassified
OH(8)+C2H(21)=O(7)+C2H2(22) 7.143260e+13 0.538 0.000
|
|
|
|
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
|
| 157. |
Unclassified |
201. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.2 | +6.2 | +6.7 | +7.0 |
|---|
Arrhenius(A=(4.08e+06,'cm^3/(mol*s)'), n=2, Ea=(1.9,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.2 | +6.1 | +6.5 | +6.7 |
|---|
Arrhenius(A=(2.304e+08,'cm^3/(mol*s)'), n=1.4, Ea=(2.206,'kcal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -46.74
S298 (cal/mol*K) = 7.19
G298 (kcal/mol) = -48.89
|
H298 (kcal/mol) = -46.86
S298 (cal/mol*K) = 7.33
G298 (kcal/mol) = -49.04
|
| ! Library reaction: Unclassified
C2H2+O=CH2+CO 4.080000e+06 2.000 1.900
|
! Library reaction: Unclassified
O(7)+C2H2(22)=CO(14)+CH2(T)(17) 2.304000e+08 1.400 2.206
|
|
|
|
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
|
| 158. |
Unclassified |
285. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.8 | +6.8 | +7.3 | +7.6 |
|---|
Arrhenius(A=(1.632e+07,'cm^3/(mol*s)'), n=2, Ea=(1.9,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.8 | +6.7 | +7.1 | +7.3 |
|---|
Arrhenius(A=(8.679e+08,'cm^3/(mol*s)'), n=1.4, Ea=(2.206,'kcal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
|
H298 (kcal/mol) = -19.39
S298 (cal/mol*K) = -0.20
G298 (kcal/mol) = -19.33
|
| ! Library reaction: Unclassified
C2H2+O=H+HCCO 1.632000e+07 2.000 1.900
|
! Library reaction: Unclassified
O(7)+C2H2(22)=H(6)+HCCO(20) 8.679000e+08 1.400 2.206
|
|
|
|
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
|
| 159. |
Unclassified |
292. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +2.9 | +4.1 | +4.8 | +5.3 |
|---|
Arrhenius(A=(0.000218,'cm^3/(mol*s)'), n=4.5, Ea=(-1,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.6 | +5.2 | +5.6 | +6.0 |
|---|
Arrhenius(A=(0.867,'cm^3/(mol*s)'), n=3.566, Ea=(-2.37,'kcal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -23.26
S298 (cal/mol*K) = -6.70
G298 (kcal/mol) = -21.27
|
H298 (kcal/mol) = -22.91
S298 (cal/mol*K) = -4.46
G298 (kcal/mol) = -21.58
|
| ! Library reaction: Unclassified
C2H2+OH=CH2CO+H 2.180000e-04 4.500 -1.000
|
! Library reaction: Unclassified
OH(8)+C2H2(22)=H(6)+CH2CO(27) 8.670000e-01 3.566 -2.370
|
|
|
|
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
|
| 161. |
Unclassified |
145. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +0.8 | +4.5 | +5.8 | +6.6 |
|---|
Arrhenius(A=(3.37e+07,'cm^3/(mol*s)'), n=2, Ea=(14,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -1.3 | +3.1 | +4.7 | +5.6 |
|---|
Arrhenius(A=(2.63e+06,'cm^3/(mol*s)'), n=2.14, Ea=(17.06,'kcal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = 14.01
S298 (cal/mol*K) = 4.19
G298 (kcal/mol) = 12.77
|
H298 (kcal/mol) = 14.57
S298 (cal/mol*K) = 4.08
G298 (kcal/mol) = 13.35
|
| ! Library reaction: Unclassified
C2H2+OH=C2H+H2O 3.370000e+07 2.000 14.000
|
! Library reaction: Unclassified
OH(8)+C2H2(22)=H2O(3)+C2H(21) 2.630000e+06 2.140 17.060
|
|
|
|
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
|
| 162. |
Unclassified |
129. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +2.4 | +3.1 | +3.7 | +4.1 |
|---|
Arrhenius(A=(0.000483,'cm^3/(mol*s)'), n=4, Ea=(-2,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.5 | +4.8 | +5.0 | +5.2 |
|---|
Arrhenius(A=(614000,'cm^3/(mol*s)'), n=1.62, Ea=(-0.731,'kcal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -54.82
S298 (cal/mol*K) = 1.68
G298 (kcal/mol) = -55.32
|
H298 (kcal/mol) = -54.65
S298 (cal/mol*K) = 1.59
G298 (kcal/mol) = -55.13
|
| ! Library reaction: Unclassified
C2H2+OH=CH3+CO 4.830000e-04 4.000 -2.000
|
! Library reaction: Unclassified
OH(8)+C2H2(22)=CO(14)+CH3(18) 6.140000e+05 1.620 -0.731
|
|
|
|
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
|
| 165. |
Unclassified |
583. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.3 | +7.3 | +7.3 | +7.3 |
|---|
Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +5.6 | +6.2 | +6.5 | +6.7 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +5.1 | +6.1 | +6.5 | +6.7 |
|---|
Chebyshev(coeffs=[[11.58,-0.5956,-0.2279,-0.02054],[1,0.5395,0.1676,-0.01427],[0.1981,0.09338,0.06496,0.02312],[0.03115,-0.01787,0.004298,0.01152],[0.001649,-0.02316,-0.009739,0.0002775],[0.0002888,-0.01015,-0.006664,-0.00263]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
H298 (kcal/mol) = -22.49
S298 (cal/mol*K) = -4.48
G298 (kcal/mol) = -21.15
|
H298 (kcal/mol) = -20.78
S298 (cal/mol*K) = -5.17
G298 (kcal/mol) = -19.24
|
| ! Library reaction: Unclassified
C2H2+CH2*=C3H3+H 2.000000e+13 0.000 0.000
|
! Library reaction: Unclassified
CH2(S)(24)+C2H2(22)(+M)=H(6)+C3H3(635)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ 1.158e+01 -5.956e-01 -2.279e-01 -2.054e-02 /
CHEB/ 1.000e+00 5.395e-01 1.676e-01 -1.427e-02 /
CHEB/ 1.981e-01 9.338e-02 6.496e-02 2.312e-02 /
CHEB/ 3.115e-02 -1.787e-02 4.298e-03 1.152e-02 /
CHEB/ 1.649e-03 -2.316e-02 -9.739e-03 2.775e-04 /
CHEB/ 2.888e-04 -1.015e-02 -6.664e-03 -2.630e-03 /
|
|
|
|
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
|
| 170. |
Unclassified |
393. |
Unclassified |
|
* Reaction was found in reverse
Fitted Reverse Kinetics:
Pressure dependent
Original Kinetics:
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +0.4 | +3.7 | +4.9 | +5.5 |
|---|
Arrhenius(A=(2.56e+09,'cm^3/(mol*s)'), n=1.1, Ea=(13.644,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +5.3 | +6.9 | +7.5 | +7.8 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +4.6 | +6.8 | +7.5 | +7.8 |
|---|
Chebyshev(coeffs=[[11.3,-0.8336,-0.1541,0.009498],[2.635,0.9283,0.09846,-0.03622],[0.06914,0.02048,0.09138,0.01866],[-0.01852,-0.101,-0.01329,0.01594],[0.004496,-0.03394,-0.02538,-0.003895],[0.01242,0.004429,-0.006117,-0.005887]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
H298 (kcal/mol) = 6.77
S298 (cal/mol*K) = -7.63
G298 (kcal/mol) = 9.04
|
H298 (kcal/mol) = -6.79
S298 (cal/mol*K) = 7.97
G298 (kcal/mol) = -9.16
|
| ! Library reaction: Unclassified
C2H2+CH3=H+pC3H4 2.560000e+09 1.100 13.644
|
! Library reaction: Unclassified
H(6)+C#CC(199)(+M)=CH3(18)+C2H2(22)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ 1.130e+01 -8.336e-01 -1.541e-01 9.498e-03 /
CHEB/ 2.635e+00 9.283e-01 9.846e-02 -3.622e-02 /
CHEB/ 6.914e-02 2.048e-02 9.138e-02 1.866e-02 /
CHEB/ -1.852e-02 -1.010e-01 -1.329e-02 1.594e-02 /
CHEB/ 4.496e-03 -3.394e-02 -2.538e-02 -3.895e-03 /
CHEB/ 1.242e-02 4.429e-03 -6.117e-03 -5.887e-03 /
|
|
|
|
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
|
| 171. |
Unclassified |
734. |
Unclassified |
|
* Reaction was found in reverse
Fitted Reverse Kinetics:
Pressure dependent
Original Kinetics:
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -3.7 | +1.4 | +3.2 | +4.1 |
|---|
Arrhenius(A=(5.14e+09,'cm^3/(mol*s)'), n=0.86, Ea=(22.153,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +2.2 | +5.3 | +6.3 | +6.7 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +1.2 | +4.9 | +6.1 | +6.6 |
|---|
Chebyshev(coeffs=[[8.462,-1.597,-0.2385,-0.0328],[4.436,1.493,0.1589,0.007149],[0.07472,0.1558,0.05706,0.02585],[-0.07991,-0.02702,-0.008552,-0.01023],[-0.02903,-0.03405,0.00638,-0.00745],[-0.003452,-0.02017,0.007376,0.003834]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
H298 (kcal/mol) = 8.08
S298 (cal/mol*K) = -8.79
G298 (kcal/mol) = 10.70
|
H298 (kcal/mol) = -7.57
S298 (cal/mol*K) = 7.62
G298 (kcal/mol) = -9.85
|
| ! Library reaction: Unclassified
C2H2+CH3=H+aC3H4 5.140000e+09 0.860 22.153
|
! Library reaction: Unclassified
H(6)+C3H4(718)(+M)=CH3(18)+C2H2(22)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ 8.462e+00 -1.597e+00 -2.385e-01 -3.280e-02 /
CHEB/ 4.436e+00 1.493e+00 1.589e-01 7.149e-03 /
CHEB/ 7.472e-02 1.558e-01 5.706e-02 2.585e-02 /
CHEB/ -7.991e-02 -2.702e-02 -8.552e-03 -1.023e-02 /
CHEB/ -2.903e-02 -3.405e-02 6.380e-03 -7.450e-03 /
CHEB/ -3.452e-03 -2.017e-02 7.376e-03 3.834e-03 /
|
|
|
|
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
|
| 172. |
Unclassified |
810. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -3.4 | -0.6 | +0.0 | +0.1 |
|---|
Arrhenius(A=(4.99e+22,'cm^3/(mol*s)'), n=-4.39, Ea=(18.85,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -2.4 | +1.0 | +1.6 | +1.9 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -2.6 | +1.5 | +2.4 | +2.7 |
|---|
Chebyshev(coeffs=[[3.248,0.4219,-0.3789,-0.01944],[5.299,1.284,0.2271,-0.03132],[-0.4357,0.1875,0.1097,0.0248],[-0.1905,-0.02405,-0.007361,0.01509],[-0.04367,-0.03337,-0.01505,-0.002267],[0.01041,-0.01025,-0.005177,-0.003398]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
|
H298 (kcal/mol) = -29.10
S298 (cal/mol*K) = -28.97
G298 (kcal/mol) = -20.47
|
| ! Library reaction: Unclassified
C2H2+CH3=CH3CCH2 4.990000e+22 -4.390 18.850
|
! Library reaction: Unclassified
CH3(18)+C2H2(22)(+M)=C3H5(201)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ 3.248e+00 4.219e-01 -3.789e-01 -1.944e-02 /
CHEB/ 5.299e+00 1.284e+00 2.271e-01 -3.132e-02 /
CHEB/ -4.357e-01 1.875e-01 1.097e-01 2.480e-02 /
CHEB/ -1.905e-01 -2.405e-02 -7.361e-03 1.509e-02 /
CHEB/ -4.367e-02 -3.337e-02 -1.505e-02 -2.267e-03 /
CHEB/ 1.041e-02 -1.025e-02 -5.177e-03 -3.398e-03 /
|
|
|
|
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
|
| 173. |
Unclassified |
742. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +2.7 | +3.3 | +2.9 | +2.4 |
|---|
Arrhenius(A=(3.2e+35,'cm^3/(mol*s)'), n=-7.76, Ea=(13.3,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +2.6 | +4.0 | +3.9 | +3.7 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +2.7 | +4.5 | +4.6 | +4.6 |
|---|
Chebyshev(coeffs=[[8.339,0.6565,-0.08002,0.00395],[1.882,0.9193,-0.04558,-0.01395],[-0.4619,0.338,0.05012,-0.01069],[-0.1978,0.03443,0.03889,0.004891],[-0.04154,-0.03421,0.00547,0.006127],[0.0122,-0.02256,-0.006083,0.0008513]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
|
H298 (kcal/mol) = -25.55
S298 (cal/mol*K) = -29.50
G298 (kcal/mol) = -16.76
|
| ! Library reaction: Unclassified
C2H2+CH3=CH3CHCH 3.200000e+35 -7.760 13.300
|
! Library reaction: Unclassified
CH3(18)+C2H2(22)(+M)=C3H5(167)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ 8.339e+00 6.565e-01 -8.002e-02 3.950e-03 /
CHEB/ 1.882e+00 9.193e-01 -4.558e-02 -1.395e-02 /
CHEB/ -4.619e-01 3.380e-01 5.012e-02 -1.069e-02 /
CHEB/ -1.978e-01 3.443e-02 3.889e-02 4.891e-03 /
CHEB/ -4.154e-02 -3.421e-02 5.470e-03 6.127e-03 /
CHEB/ 1.220e-02 -2.256e-02 -6.083e-03 8.513e-04 /
|
|
|
|
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
|
| 174. |
Unclassified |
712. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -2.8 | +1.2 | +1.5 | +1.2 |
|---|
Arrhenius(A=(2.68e+53,'cm^3/(mol*s)'), n=-12.82, Ea=(35.73,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -0.9 | +2.4 | +3.0 | +3.0 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -1.5 | +2.4 | +3.4 | +3.6 |
|---|
Chebyshev(coeffs=[[5.01,-0.4492,-0.2314,0.01464],[4.574,1.465,0.04022,-0.04326],[-0.362,0.4108,0.06587,0.01149],[-0.2619,0.07983,0.004355,0.007102],[-0.1205,0.008575,-0.002348,-0.005343],[-0.0375,-0.004463,0.004736,-0.003029]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
|
H298 (kcal/mol) = -49.02
S298 (cal/mol*K) = -32.84
G298 (kcal/mol) = -39.23
|
| ! Library reaction: Unclassified
C2H2+CH3=aC3H5 2.680000e+53 -12.820 35.730
|
! Library reaction: Unclassified
CH3(18)+C2H2(22)(+M)=C3H5(202)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ 5.010e+00 -4.492e-01 -2.314e-01 1.464e-02 /
CHEB/ 4.574e+00 1.465e+00 4.022e-02 -4.326e-02 /
CHEB/ -3.620e-01 4.108e-01 6.587e-02 1.149e-02 /
CHEB/ -2.619e-01 7.983e-02 4.355e-03 7.102e-03 /
CHEB/ -1.205e-01 8.575e-03 -2.348e-03 -5.343e-03 /
CHEB/ -3.750e-02 -4.463e-03 4.736e-03 -3.029e-03 /
|
|
|
|
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
|
| 175. |
Unclassified |
572. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +8.0 | +8.0 | +8.0 | +8.0 |
|---|
Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.7 | +7.7 | +7.7 | +7.7 |
|---|
Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -44.60
S298 (cal/mol*K) = -4.81
G298 (kcal/mol) = -43.16
|
H298 (kcal/mol) = -43.99
S298 (cal/mol*K) = -4.81
G298 (kcal/mol) = -42.56
|
| ! Library reaction: Unclassified
H+H2CC=C2H2+H 1.000000e+14 0.000 0.000
|
! Library reaction: Unclassified
H(6)+H2CC(23)=H(6)+C2H2(22) 5.000000e+13 0.000 0.000
|
|
|
|
IDENTICAL KINETICS WERE FOUND FOR THIS REACTION.
|
| 176. |
Unclassified |
573. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.3 | +7.3 | +7.3 | +7.3 |
|---|
Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.3 | +7.3 | +7.3 | +7.3 |
|---|
Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -67.86
S298 (cal/mol*K) = -11.50
G298 (kcal/mol) = -64.43
|
H298 (kcal/mol) = -66.91
S298 (cal/mol*K) = -9.27
G298 (kcal/mol) = -64.14
|
| ! Library reaction: Unclassified
H2CC+OH=CH2CO+H 2.000000e+13 0.000 0.000
|
! Library reaction: Unclassified
OH(8)+H2CC(23)=H(6)+CH2CO(27) 2.000000e+13 0.000 0.000
|
|
|
|
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
|
| 177. |
Unclassified |
574. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.0 | +7.0 | +7.0 | +7.0 |
|---|
Arrhenius(A=(8.947e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.1 | +7.1 | +7.1 | +7.1 |
|---|
Arrhenius(A=(1.124e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -79.06
S298 (cal/mol*K) = 5.38
G298 (kcal/mol) = -80.66
|
H298 (kcal/mol) = -78.32
S298 (cal/mol*K) = 5.36
G298 (kcal/mol) = -79.91
|
| ! Library reaction: Unclassified
H2CC+O2=HCO+HCO 8.947000e+12 0.000 0.000
|
! Library reaction: Unclassified
O2(2)+H2CC(23)=HCO(16)+HCO(16) 1.124000e+13 0.000 0.000
|
|
|
|
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
|
| 181. |
Unclassified |
294. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.2 | +6.0 | +6.5 | +6.8 |
|---|
Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(8,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +1.6 | +4.7 | +5.9 | +6.6 |
|---|
Arrhenius(A=(4.2e+07,'cm^3/(mol*s)'), n=1.9, Ea=(11.85,'kcal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
|
H298 (kcal/mol) = 2.12
S298 (cal/mol*K) = 2.61
G298 (kcal/mol) = 1.34
|
| ! Library reaction: Unclassified
CH2CO+H=H2+HCCO 5.000000e+13 0.000 8.000
|
! Library reaction: Unclassified
H(6)+CH2CO(27)=H2(9)+HCCO(20) 4.200000e+07 1.900 11.850
|
|
|
|
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
|
| 182. |
Unclassified |
295. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.9 | +6.9 | +7.3 | +7.6 |
|---|
Arrhenius(A=(1.5e+09,'cm^3/(mol*s)'), n=1.43, Ea=(2.69,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.6 | +6.6 | +7.1 | +7.4 |
|---|
Arrhenius(A=(7.676e+08,'cm^3/(mol*s)'), n=1.45, Ea=(2.78,'kcal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -31.56
S298 (cal/mol*K) = 8.38
G298 (kcal/mol) = -34.06
|
H298 (kcal/mol) = -31.74
S298 (cal/mol*K) = 6.06
G298 (kcal/mol) = -33.54
|
| ! Library reaction: Unclassified
CH2CO+H=CH3+CO 1.500000e+09 1.430 2.690
|
! Library reaction: Unclassified
H(6)+CH2CO(27)=CO(14)+CH3(18) 7.676000e+08 1.450 2.780
|
|
|
|
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
|
| 183. |
Unclassified |
296. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +3.5 | +5.3 | +5.8 | +6.1 |
|---|
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(8,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +2.5 | +4.7 | +5.5 | +5.9 |
|---|
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(10.3,'kcal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
|
H298 (kcal/mol) = 3.52
S298 (cal/mol*K) = 4.27
G298 (kcal/mol) = 2.25
|
| ! Library reaction: Unclassified
CH2CO+O=HCCO+OH 1.000000e+13 0.000 8.000
|
! Library reaction: Unclassified
O(7)+CH2CO(27)=OH(8)+HCCO(20) 1.000000e+13 0.000 10.300
|
|
|
|
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
|
| 184. |
Unclassified |
297. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.7 | +5.9 | +6.0 | +6.1 |
|---|
Arrhenius(A=(1.75e+12,'cm^3/(mol*s)'), n=0, Ea=(1.35,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.4 | +5.7 | +5.8 | +5.9 |
|---|
Arrhenius(A=(1.08e+12,'cm^3/(mol*s)'), n=0, Ea=(1.351,'kcal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -47.98
S298 (cal/mol*K) = 1.26
G298 (kcal/mol) = -48.36
|
H298 (kcal/mol) = -48.45
S298 (cal/mol*K) = -0.85
G298 (kcal/mol) = -48.19
|
| ! Library reaction: Unclassified
CH2CO+O=CH2+CO2 1.750000e+12 0.000 1.350
|
! Library reaction: Unclassified
O(7)+CH2CO(27)=CO2(15)+CH2(T)(17) 1.080000e+12 0.000 1.351
|
|
|
|
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
|
| 185. |
Unclassified |
300. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.0 | +6.4 | +6.6 | +6.7 |
|---|
Arrhenius(A=(7.5e+12,'cm^3/(mol*s)'), n=0, Ea=(2,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.5 | +5.8 | +6.4 | +6.9 |
|---|
Arrhenius(A=(11200,'cm^3/(mol*s)'), n=2.74, Ea=(2.22,'kcal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
|
H298 (kcal/mol) = -12.43
S298 (cal/mol*K) = -0.08
G298 (kcal/mol) = -12.41
|
| ! Library reaction: Unclassified
CH2CO+OH=H2O+HCCO 7.500000e+12 0.000 2.000
|
! Library reaction: Unclassified
OH(8)+CH2CO(27)=H2O(3)+HCCO(20) 1.120000e+04 2.740 2.220
|
|
|
|
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
|
| 187. |
Unclassified |
123. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +7.0 | +6.6 | +6.1 | +5.7 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +7.3 | +7.1 | +6.8 | +6.5 |
|---|
Troe(arrheniusHigh=Arrhenius(A=(6.08e+12,'cm^3/(mol*s)'), n=0.27, Ea=(0.28,'kcal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.4e+30,'cm^6/(mol^2*s)'), n=-3.86, Ea=(3.32,'kcal/mol'), T0=(1,'K')), alpha=0.782, T3=(207,'K'), T1=(2660,'K'), T2=(6100,'K'), efficiencies={Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[Ar]"): 0.7, Molecule(smiles="C#C"): 3.0, Molecule(smiles="C=C"): 3.0, Molecule(smiles="CC"): 3.0, Molecule(smiles="C"): 2.0}) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +8.1 | +7.9 | +7.4 | +6.9 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +8.1 | +8.1 | +7.8 | +7.4 |
|---|
Chebyshev(coeffs=[[13.68,0.4618,-0.09972,0.01289],[-0.6069,0.574,-0.05339,-0.01413],[-0.3867,0.2564,0.01524,-0.01101],[-0.2096,0.09356,0.01951,-0.001009],[-0.1055,0.02815,0.009846,0.001913],[-0.05059,0.006424,0.003182,0.001318]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
H298 (kcal/mol) = -111.19
S298 (cal/mol*K) = -30.90
G298 (kcal/mol) = -101.99
|
H298 (kcal/mol) = -110.44
S298 (cal/mol*K) = -30.85
G298 (kcal/mol) = -101.25
|
| ! Library reaction: Unclassified
C2H3+H(+M)=C2H4(+M) 6.080e+12 0.270 0.280
CO/1.50/ CH4/2.00/ C2H4/3.00/ CO2/2.00/ C2H6/3.00/ C2H2/3.00/ AR/0.70/ H2/2.00/ H2O/6.00/
LOW/ 1.400e+30 -3.860 3.320 /
TROE/ 7.820e-01 207 2.66e+03 6.1e+03 /
|
! Library reaction: Unclassified
H(6)+C2H3(28)(+M)=C2H4(29)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ 1.368e+01 4.618e-01 -9.972e-02 1.289e-02 /
CHEB/ -6.069e-01 5.740e-01 -5.339e-02 -1.413e-02 /
CHEB/ -3.867e-01 2.564e-01 1.524e-02 -1.101e-02 /
CHEB/ -2.096e-01 9.356e-02 1.951e-02 -1.009e-03 /
CHEB/ -1.055e-01 2.815e-02 9.846e-03 1.913e-03 /
CHEB/ -5.059e-02 6.424e-03 3.182e-03 1.318e-03 /
|
|
|
|
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
|
| 188. |
Unclassified |
130. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.9 | +7.9 | +7.9 | +7.9 |
|---|
Arrhenius(A=(7.928e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.1 | +6.1 | +6.1 | +6.1 |
|---|
Arrhenius(A=(1.21e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -69.20
S298 (cal/mol*K) = -4.07
G298 (kcal/mol) = -67.99
|
H298 (kcal/mol) = -68.45
S298 (cal/mol*K) = -4.01
G298 (kcal/mol) = -67.25
|
| ! Library reaction: Unclassified
C2H3+H=C2H2+H2 7.928000e+13 0.000 0.000
|
! Library reaction: Unclassified
H(6)+C2H3(28)=H2(9)+C2H2(22) 1.210000e+12 0.000 0.000
|
|
|
|
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
|
| 189. |
Unclassified |
575. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.8 | +7.8 | +7.8 | +7.8 |
|---|
Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.7 | +7.7 | +7.7 | +7.7 |
|---|
Arrhenius(A=(4.893e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -24.61
S298 (cal/mol*K) = 0.74
G298 (kcal/mol) = -24.83
|
H298 (kcal/mol) = -24.45
S298 (cal/mol*K) = 0.79
G298 (kcal/mol) = -24.69
|
| ! Library reaction: Unclassified
C2H3+H=H2+H2CC 6.000000e+13 0.000 0.000
|
! Library reaction: Unclassified
H(6)+C2H3(28)=H2(9)+H2CC(23) 4.893000e+13 0.000 0.000
|
|
|
|
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
|
| 190. |
Unclassified |
303. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.7 | +7.7 | +7.7 | +7.7 |
|---|
Arrhenius(A=(4.8e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.5 | +7.5 | +7.5 | +7.5 |
|---|
Arrhenius(A=(3.01e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -90.94
S298 (cal/mol*K) = -9.17
G298 (kcal/mol) = -88.21
|
H298 (kcal/mol) = -89.96
S298 (cal/mol*K) = -6.82
G298 (kcal/mol) = -87.93
|
| ! Library reaction: Unclassified
C2H3+O=CH2CO+H 4.800000e+13 0.000 0.000
|
! Library reaction: Unclassified
O(7)+C2H3(28)=H(6)+CH2CO(27) 3.010000e+13 0.000 0.000
|
|
|
|
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
|
| 192. |
Unclassified |
131. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.5 | +7.5 | +7.5 | +7.5 |
|---|
Arrhenius(A=(3.011e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.3 | +7.3 | +7.3 | +7.3 |
|---|
Arrhenius(A=(2.1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -83.87
S298 (cal/mol*K) = -6.66
G298 (kcal/mol) = -81.88
|
H298 (kcal/mol) = -83.00
S298 (cal/mol*K) = -6.70
G298 (kcal/mol) = -81.01
|
| ! Library reaction: Unclassified
C2H3+OH=C2H2+H2O 3.011000e+13 0.000 0.000
|
! Library reaction: Unclassified
OH(8)+C2H3(28)=H2O(3)+C2H2(22) 2.100000e+13 0.000 0.000
|
|
|
|
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
|
| 193. |
Unclassified |
132. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.6 | +5.0 | +5.3 | +5.5 |
|---|
Arrhenius(A=(1.34e+06,'cm^3/(mol*s)'), n=1.61, Ea=(-0.383,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +3.5 | +4.5 | +5.0 | +5.4 |
|---|
Arrhenius(A=(44,'cm^3/(mol*s)'), n=2.95, Ea=(0.186,'kcal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -14.10
S298 (cal/mol*K) = -2.16
G298 (kcal/mol) = -13.46
|
H298 (kcal/mol) = -13.40
S298 (cal/mol*K) = -2.10
G298 (kcal/mol) = -12.78
|
| ! Library reaction: Unclassified
C2H3+O2=C2H2+HO2 1.340000e+06 1.610 -0.383
|
! Library reaction: Unclassified
O2(2)+C2H3(28)=HO2(12)+C2H2(22) 4.400000e+01 2.950 0.186
|
|
|
|
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
|
| 195. |
Unclassified |
115. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.8 | +6.6 | +6.5 | +6.3 |
|---|
Arrhenius(A=(1.031e+17,'cm^3/(mol*s)'), n=-1.39, Ea=(1.01,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.8 | +6.6 | +6.5 | +6.4 |
|---|
Arrhenius(A=(3.936e+15,'cm^3/(mol*s)'), n=-0.959, Ea=(0.58,'kcal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -87.55
S298 (cal/mol*K) = 0.97
G298 (kcal/mol) = -87.84
|
H298 (kcal/mol) = -86.86
S298 (cal/mol*K) = 1.02
G298 (kcal/mol) = -87.17
|
| ! Library reaction: Unclassified
C2H3+O2=CH2O+HCO 1.031000e+17 -1.390 1.010
|
! Library reaction: Unclassified
O2(2)+C2H3(28)=HCO(16)+CH2O(19) 3.936000e+15 -0.959 0.580
|
|
|
|
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
|
| 197. |
Unclassified |
120. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.3 | +4.2 | +4.2 | +4.1 |
|---|
Arrhenius(A=(1.21e+10,'cm^3/(mol*s)'), n=0, Ea=(-0.596,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.1 | +6.5 | +6.6 | +6.7 |
|---|
Arrhenius(A=(2,'cm^3/(mol*s)'), n=3.52, Ea=(-7.48,'kcal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -23.62
S298 (cal/mol*K) = -4.78
G298 (kcal/mol) = -22.19
|
H298 (kcal/mol) = -22.92
S298 (cal/mol*K) = -4.73
G298 (kcal/mol) = -21.51
|
| ! Library reaction: Unclassified
C2H3+H2O2=C2H4+HO2 1.210000e+10 0.000 -0.596
|
! Library reaction: Unclassified
H2O2(13)+C2H3(28)=HO2(12)+C2H4(29) 2.000000e+00 3.520 -7.480
|
|
|
|
IDENTICAL KINETICS WERE FOUND FOR THIS REACTION.
|
| 198. |
Unclassified |
125. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +8.0 | +8.0 | +8.0 | +8.0 |
|---|
Arrhenius(A=(9.033e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +8.0 | +8.0 | +8.0 | +8.0 |
|---|
Arrhenius(A=(9.033e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -95.55
S298 (cal/mol*K) = -9.86
G298 (kcal/mol) = -92.61
|
H298 (kcal/mol) = -94.76
S298 (cal/mol*K) = -9.83
G298 (kcal/mol) = -91.83
|
| ! Library reaction: Unclassified
C2H3+HCO=C2H4+CO 9.033000e+13 0.000 0.000
|
! Library reaction: Unclassified
HCO(16)+C2H3(28)=CO(14)+C2H4(29) 9.033000e+13 0.000 0.000
|
|
|
|
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
|
| 200. |
Unclassified |
133. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.6 | +5.6 | +5.6 | +5.6 |
|---|
Arrhenius(A=(3.92e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.3 | +7.1 | +7.1 | +7.0 |
|---|
Arrhenius(A=(9e+12,'cm^3/(mol*s)'), n=0, Ea=(-0.765,'kcal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -70.04
S298 (cal/mol*K) = -9.71
G298 (kcal/mol) = -67.15
|
H298 (kcal/mol) = -69.22
S298 (cal/mol*K) = -9.72
G298 (kcal/mol) = -66.32
|
| ! Library reaction: Unclassified
C2H3+CH3=C2H2+CH4 3.920000e+11 0.000 0.000
|
! Library reaction: Unclassified
CH3(18)+C2H3(28)=CH4(1)+C2H2(22) 9.000000e+12 0.000 -0.765
|
|
|
|
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
|
| 209. |
Unclassified |
137. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.0 | +6.0 | +6.0 | +6.0 |
|---|
Arrhenius(A=(9.6e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.6 | +6.5 | +6.5 | +6.4 |
|---|
Arrhenius(A=(2.76872e+13,'cm^3/(mol*s)'), n=-0.304, Ea=(0,'kcal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -76.19
S298 (cal/mol*K) = -11.36
G298 (kcal/mol) = -72.80
|
H298 (kcal/mol) = -74.68
S298 (cal/mol*K) = -11.25
G298 (kcal/mol) = -71.33
|
| ! Library reaction: Unclassified
C2H3+C2H3=C2H2+C2H4 9.600000e+11 0.000 0.000
|
! Library reaction: Unclassified
C2H3(28)+C2H3(28)=C2H2(22)+C2H4(29) 2.768720e+13 -0.304 0.000
|
|
|
|
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
|
| 219. |
Unclassified |
354. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +1.9 | +1.9 | +1.4 | +0.9 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +2.7 | +2.8 | +2.4 | +1.9 |
|---|
Troe(arrheniusHigh=Arrhenius(A=(4.85e+07,'cm^3/(mol*s)'), n=1.65, Ea=(6.15,'kcal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(7.8e+30,'cm^6/(mol^2*s)'), n=-5.395, Ea=(8.6,'kcal/mol'), T0=(1,'K')), alpha=0.258, T3=(598,'K'), T1=(21000,'K'), T2=(1770,'K'), efficiencies={Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[Ar]"): 0.7, Molecule(smiles="C#C"): 3.0, Molecule(smiles="C=C"): 3.0, Molecule(smiles="CC"): 3.0, Molecule(smiles="C"): 2.0}) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +2.2 | +2.6 | +2.6 | +2.7 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +2.9 | +3.5 | +3.6 | +3.7 |
|---|
Chebyshev(coeffs=[[7.821,1.534,-0.1792,-0.02177],[1.087,0.441,0.1477,0.003147],[-0.2408,0.02492,0.02693,0.01354],[0.007495,-0.01969,-0.005302,0.001462],[0.04325,-0.007634,-0.004174,-0.001168],[0.0257,0.0005759,-0.0005083,-0.0005468]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
H298 (kcal/mol) = -11.08
S298 (cal/mol*K) = -29.69
G298 (kcal/mol) = -2.24
|
H298 (kcal/mol) = -11.21
S298 (cal/mol*K) = -29.65
G298 (kcal/mol) = -2.38
|
| ! Library reaction: Unclassified
CH3+CO(+M)=CH3CO(+M) 4.850e+07 1.650 6.150
CO/1.50/ CH4/2.00/ C2H4/3.00/ CO2/2.00/ C2H6/3.00/ C2H2/3.00/ AR/0.70/ H2/2.00/ H2O/6.00/
LOW/ 7.800e+30 -5.395 8.600 /
TROE/ 2.580e-01 598 2.1e+04 1.77e+03 /
|
! Library reaction: Unclassified
CO(14)+CH3(18)(+M)=CH3CO(33)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ 7.821e+00 1.534e+00 -1.792e-01 -2.177e-02 /
CHEB/ 1.087e+00 4.410e-01 1.477e-01 3.147e-03 /
CHEB/ -2.408e-01 2.492e-02 2.693e-02 1.354e-02 /
CHEB/ 7.495e-03 -1.969e-02 -5.302e-03 1.462e-03 /
CHEB/ 4.325e-02 -7.634e-03 -4.174e-03 -1.168e-03 /
CHEB/ 2.570e-02 5.759e-04 -5.083e-04 -5.468e-04 /
|
|
|
|
IDENTICAL KINETICS WERE FOUND FOR THIS REACTION.
|
| 221. |
Unclassified |
346. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +8.0 | +8.0 | +8.0 | +8.0 |
|---|
Arrhenius(A=(9.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +8.0 | +8.0 | +8.0 | +8.0 |
|---|
Arrhenius(A=(9.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -4.56
S298 (cal/mol*K) = 8.65
G298 (kcal/mol) = -7.14
|
H298 (kcal/mol) = -4.47
S298 (cal/mol*K) = 8.63
G298 (kcal/mol) = -7.04
|
| ! Library reaction: Unclassified
CH3CO+H=CH3+HCO 9.600000e+13 0.000 0.000
|
! Library reaction: Unclassified
H(6)+CH3CO(33)=HCO(16)+CH3(18) 9.600000e+13 0.000 0.000
|
|
|
|
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
|
| 222. |
Unclassified |
347. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.6 | +7.6 | +7.6 | +7.6 |
|---|
Arrhenius(A=(3.9e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.7 | +7.7 | +7.7 | +7.7 |
|---|
Arrhenius(A=(5.27e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -60.04
S298 (cal/mol*K) = -0.70
G298 (kcal/mol) = -59.84
|
H298 (kcal/mol) = -59.85
S298 (cal/mol*K) = 1.64
G298 (kcal/mol) = -60.34
|
| ! Library reaction: Unclassified
CH3CO+O=CH2CO+OH 3.900000e+13 0.000 0.000
|
! Library reaction: Unclassified
O(7)+CH3CO(33)=OH(8)+CH2CO(27) 5.270000e+13 0.000 0.000
|
|
|
|
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
|
| 223. |
Unclassified |
348. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +8.2 | +8.2 | +8.2 | +8.2 |
|---|
Arrhenius(A=(1.5e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +8.2 | +8.2 | +8.2 | +8.2 |
|---|
Arrhenius(A=(1.58e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -116.10
S298 (cal/mol*K) = -4.95
G298 (kcal/mol) = -114.63
|
H298 (kcal/mol) = -116.09
S298 (cal/mol*K) = -4.95
G298 (kcal/mol) = -114.62
|
| ! Library reaction: Unclassified
CH3CO+O=CH3+CO2 1.500000e+14 0.000 0.000
|
! Library reaction: Unclassified
O(7)+CH3CO(33)=CO2(15)+CH3(18) 1.580000e+14 0.000 0.000
|
|
|
|
IDENTICAL KINETICS WERE FOUND FOR THIS REACTION.
|
| 224. |
Unclassified |
349. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.1 | +7.1 | +7.1 | +7.1 |
|---|
Arrhenius(A=(1.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.1 | +7.1 | +7.1 | +7.1 |
|---|
Arrhenius(A=(1.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -76.23
S298 (cal/mol*K) = -4.89
G298 (kcal/mol) = -74.78
|
H298 (kcal/mol) = -75.81
S298 (cal/mol*K) = -2.70
G298 (kcal/mol) = -75.00
|
| ! Library reaction: Unclassified
CH3CO+OH=CH2CO+H2O 1.200000e+13 0.000 0.000
|
! Library reaction: Unclassified
OH(8)+CH3CO(33)=H2O(3)+CH2CO(27) 1.200000e+13 0.000 0.000
|
|
|
|
IDENTICAL KINETICS WERE FOUND FOR THIS REACTION.
|
| 225. |
Unclassified |
350. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.5 | +7.5 | +7.5 | +7.5 |
|---|
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.5 | +7.5 | +7.5 | +7.5 |
|---|
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = 11.08
S298 (cal/mol*K) = 29.69
G298 (kcal/mol) = 2.24
|
H298 (kcal/mol) = 11.21
S298 (cal/mol*K) = 29.65
G298 (kcal/mol) = 2.38
|
| ! Library reaction: Unclassified
CH3CO+OH=CH3+CO+OH 3.000000e+13 0.000 0.000
|
! Library reaction: Unclassified
OH(8)+CH3CO(33)=OH(8)+CO(14)+CH3(18) 3.000000e+13 0.000 0.000
|
|
|
|
IDENTICAL KINETICS WERE FOUND FOR THIS REACTION.
|
| 226. |
Unclassified |
351. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.5 | +7.5 | +7.5 | +7.5 |
|---|
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.5 | +7.5 | +7.5 | +7.5 |
|---|
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -50.58
S298 (cal/mol*K) = 22.69
G298 (kcal/mol) = -57.34
|
H298 (kcal/mol) = -50.60
S298 (cal/mol*K) = 22.75
G298 (kcal/mol) = -57.38
|
| ! Library reaction: Unclassified
CH3CO+HO2=CH3+CO2+OH 3.000000e+13 0.000 0.000
|
! Library reaction: Unclassified
HO2(12)+CH3CO(33)=OH(8)+CO2(15)+CH3(18) 3.000000e+13 0.000 0.000
|
|
|
|
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
|
| 248. |
Unclassified |
576. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -24.2 | -4.9 | +1.1 | +3.8 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -24.1 | -4.7 | +1.6 | +4.4 |
|---|
Troe(arrheniusHigh=Arrhenius(A=(3.2e+13,'s^-1'), n=0.44, Ea=(88.77,'kcal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.8e+51,'cm^3/(mol*s)'), n=-9.31, Ea=(99.86,'kcal/mol'), T0=(1,'K')), alpha=0.7345, T3=(180,'K'), T1=(1040,'K'), T2=(5420,'K'), efficiencies={Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[Ar]"): 0.7, Molecule(smiles="CC"): 3.0, Molecule(smiles="C"): 2.0}) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -22.5 | -3.6 | +1.6 | +3.9 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -22.5 | -3.4 | +2.4 | +4.9 |
|---|
Lindemann(arrheniusHigh=Arrhenius(A=(3.985e+15,'s^-1'), n=0, Ea=(87.06,'kcal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.71e+16,'cm^3/(mol*s)'), n=0, Ea=(67.816,'kcal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="O"): 6.0, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="C"): 2.01, Molecule(smiles="C=O"): 2.5, Molecule(smiles="CO"): 3.0, Molecule(smiles="CC"): 3.0}) |
H298 (kcal/mol) = 86.59
S298 (cal/mol*K) = 31.64
G298 (kcal/mol) = 77.16
|
H298 (kcal/mol) = 85.99
S298 (cal/mol*K) = 31.64
G298 (kcal/mol) = 76.56
|
| ! Library reaction: Unclassified
C2H4(+M)=H2+H2CC(+M) 3.200e+13 0.440 88.770
CO/1.50/ CH4/2.00/ CO2/2.00/ C2H6/3.00/ AR/0.70/ H2/2.00/ H2O/6.00/
LOW/ 2.800e+51 -9.310 99.860 /
TROE/ 7.345e-01 180 1.04e+03 5.42e+03 /
|
! Library reaction: Unclassified
C2H4(29)(+M)=H2(9)+H2CC(23)(+M) 3.985e+15 0.000 87.060
CO/1.50/ CO2/2.00/ CH3OH/3.00/ CH4/2.01/ H2O/6.00/ CH2O/2.50/ C2H6/3.00/
LOW/ 3.710e+16 0.000 67.816 /
|
|
|
|
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
|
| 249. |
Unclassified |
54. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +6.5 | +6.8 | +6.2 | +5.5 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +6.5 | +7.1 | +7.0 | +6.4 |
|---|
Troe(arrheniusHigh=Arrhenius(A=(1.367e+09,'cm^3/(mol*s)'), n=1.463, Ea=(1.355,'kcal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.027e+39,'cm^6/(mol^2*s)'), n=-6.642, Ea=(5.769,'kcal/mol'), T0=(1,'K')), alpha=-0.569, T3=(299,'K'), T1=(9150,'K'), T2=(-152,'K'), efficiencies={Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[Ar]"): 0.7, Molecule(smiles="CC"): 3.0, Molecule(smiles="C"): 2.0}) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +6.4 | +6.6 | +6.2 | +5.8 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +6.4 | +6.9 | +6.8 | +6.5 |
|---|
Chebyshev(coeffs=[[12,0.6126,-0.1057,0.01006],[0.06161,0.7655,-0.04189,-0.01927],[-0.3977,0.3028,0.03806,-0.01136],[-0.201,0.076,0.02942,0.002218],[-0.07271,-0.0004171,0.009119,0.003913],[-0.01341,-0.0137,-0.0006902,0.001401]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
H298 (kcal/mol) = -36.29
S298 (cal/mol*K) = -20.77
G298 (kcal/mol) = -30.10
|
H298 (kcal/mol) = -36.04
S298 (cal/mol*K) = -21.76
G298 (kcal/mol) = -29.56
|
| ! Library reaction: Unclassified
C2H4+H(+M)=C2H5(+M) 1.367e+09 1.463 1.355
CO/1.50/ CH4/2.00/ CO2/2.00/ C2H6/3.00/ AR/0.70/ H2/2.00/ H2O/6.00/
LOW/ 2.027e+39 -6.642 5.769 /
TROE/ -5.690e-01 299 9.15e+03 -152 /
|
! Library reaction: Unclassified
H(6)+C2H4(29)(+M)=C2H5(31)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ 1.200e+01 6.126e-01 -1.057e-01 1.006e-02 /
CHEB/ 6.161e-02 7.655e-01 -4.189e-02 -1.927e-02 /
CHEB/ -3.977e-01 3.028e-01 3.806e-02 -1.136e-02 /
CHEB/ -2.010e-01 7.600e-02 2.942e-02 2.218e-03 /
CHEB/ -7.271e-02 -4.171e-04 9.119e-03 3.913e-03 /
CHEB/ -1.341e-02 -1.370e-02 -6.902e-04 1.401e-03 /
|
|
|
|
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
|
| 250. |
Unclassified |
116. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +1.2 | +4.6 | +5.9 | +6.6 |
|---|
Arrhenius(A=(5.07e+07,'cm^3/(mol*s)'), n=1.9, Ea=(12.95,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +1.2 | +4.7 | +6.2 | +7.1 |
|---|
Arrhenius(A=(220.1,'cm^3/(mol*s)'), n=3.62, Ea=(11.27,'kcal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = 6.99
S298 (cal/mol*K) = 7.30
G298 (kcal/mol) = 4.81
|
H298 (kcal/mol) = 6.23
S298 (cal/mol*K) = 7.24
G298 (kcal/mol) = 4.08
|
| ! Library reaction: Unclassified
C2H4+H=C2H3+H2 5.070000e+07 1.900 12.950
|
! Library reaction: Unclassified
H(6)+C2H4(29)=H2(9)+C2H3(28) 2.201000e+02 3.620 11.270
|
|
|
|
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
|
| 251. |
Unclassified |
124. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.1 | +6.5 | +7.1 | +7.5 |
|---|
Arrhenius(A=(4.158e+07,'cm^3/(mol*s)'), n=1.9, Ea=(3.74,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -5.8 | +0.8 | +3.2 | +4.4 |
|---|
Arrhenius(A=(1.512e+07,'cm^3/(mol*s)'), n=1.91, Ea=(27.82,'kcal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = 8.51
S298 (cal/mol*K) = 8.89
G298 (kcal/mol) = 5.86
|
H298 (kcal/mol) = 7.63
S298 (cal/mol*K) = 8.90
G298 (kcal/mol) = 4.98
|
| ! Library reaction: Unclassified
C2H4+O=C2H3+OH 4.158000e+07 1.900 3.740
|
! Library reaction: Unclassified
O(7)+C2H4(29)=OH(8)+C2H3(28) 1.512000e+07 1.910 27.820
|
|
|
|
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
|
| 252. |
Unclassified |
73. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.5 | +6.1 | +6.5 | +6.7 |
|---|
Arrhenius(A=(4.8e+06,'cm^3/(mol*s)'), n=1.83, Ea=(0.22,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.9 | +6.5 | +6.9 | +7.1 |
|---|
Arrhenius(A=(8.355e+06,'cm^3/(mol*s)'), n=1.88, Ea=(0.183,'kcal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -26.95
S298 (cal/mol*K) = 9.07
G298 (kcal/mol) = -29.66
|
H298 (kcal/mol) = -26.94
S298 (cal/mol*K) = 9.06
G298 (kcal/mol) = -29.64
|
| ! Library reaction: Unclassified
C2H4+O=CH3+HCO 4.800000e+06 1.830 0.220
|
! Library reaction: Unclassified
O(7)+C2H4(29)=HCO(16)+CH3(18) 8.355000e+06 1.880 0.183
|
|
|
|
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
|
| 253. |
Unclassified |
202. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.4 | +5.0 | +5.4 | +5.6 |
|---|
Arrhenius(A=(384000,'cm^3/(mol*s)'), n=1.83, Ea=(0.22,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.0 | +5.9 | +6.4 | +6.7 |
|---|
Arrhenius(A=(14000,'cm^3/(mol*s)'), n=2.62, Ea=(0.459,'kcal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -4.28
S298 (cal/mol*K) = 7.84
G298 (kcal/mol) = -6.62
|
H298 (kcal/mol) = -4.65
S298 (cal/mol*K) = 8.01
G298 (kcal/mol) = -7.03
|
| ! Library reaction: Unclassified
C2H4+O=CH2+CH2O 3.840000e+05 1.830 0.220
|
! Library reaction: Unclassified
O(7)+C2H4(29)=CH2(T)(17)+CH2O(19) 1.400000e+04 2.620 0.459
|
|
|
|
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
|
| 254. |
Unclassified |
117. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.4 | +6.6 | +7.1 | +7.5 |
|---|
Arrhenius(A=(1.335e+07,'cm^3/(mol*s)'), n=2, Ea=(2.5,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.8 | +6.1 | +6.7 | +7.2 |
|---|
Arrhenius(A=(21440,'cm^3/(mol*s)'), n=2.745, Ea=(2.216,'kcal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -7.68
S298 (cal/mol*K) = 4.71
G298 (kcal/mol) = -9.08
|
H298 (kcal/mol) = -8.32
S298 (cal/mol*K) = 4.55
G298 (kcal/mol) = -9.68
|
| ! Library reaction: Unclassified
C2H4+OH=C2H3+H2O 1.335000e+07 2.000 2.500
|
! Library reaction: Unclassified
OH(8)+C2H4(29)=H2O(3)+C2H3(28) 2.144000e+04 2.745 2.216
|
|
|
|
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
|
| 261. |
Unclassified |
118. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +0.7 | +3.3 | +4.4 | +5.0 |
|---|
Arrhenius(A=(227000,'cm^3/(mol*s)'), n=2, Ea=(9.2,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -1.3 | +2.8 | +4.3 | +5.1 |
|---|
Arrhenius(A=(6.02e+07,'cm^3/(mol*s)'), n=1.56, Ea=(16.63,'kcal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = 6.15
S298 (cal/mol*K) = 1.66
G298 (kcal/mol) = 5.66
|
H298 (kcal/mol) = 5.46
S298 (cal/mol*K) = 1.54
G298 (kcal/mol) = 5.00
|
| ! Library reaction: Unclassified
C2H4+CH3=C2H3+CH4 2.270000e+05 2.000 9.200
|
! Library reaction: Unclassified
CH3(18)+C2H4(29)=CH4(1)+C2H3(28) 6.020000e+07 1.560 16.630
|
|
|
|
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
|
| 262. |
Unclassified |
789. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +2.2 | +3.8 | +4.4 | +4.7 |
|---|
Arrhenius(A=(3.3e+11,'cm^3/(mol*s)'), n=0, Ea=(7.7,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +1.8 | +3.8 | +4.1 | +4.1 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +1.8 | +4.1 | +4.7 | +4.9 |
|---|
Chebyshev(coeffs=[[7.826,0.5401,-0.07347,0.001184],[2.606,0.8428,-0.07574,-0.01142],[-0.2765,0.408,0.01844,-0.01619],[-0.1539,0.1007,0.04259,-0.00366],[-0.03693,-0.01671,0.0218,0.005405],[0.007735,-0.02784,0.001526,0.004448]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
|
H298 (kcal/mol) = -23.34
S298 (cal/mol*K) = -29.48
G298 (kcal/mol) = -14.55
|
| ! Library reaction: Unclassified
C2H4+CH3=nC3H7 3.300000e+11 0.000 7.700
|
! Library reaction: Unclassified
CH3(18)+C2H4(29)(+M)=C3H7(93)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ 7.826e+00 5.401e-01 -7.347e-02 1.184e-03 /
CHEB/ 2.606e+00 8.428e-01 -7.574e-02 -1.142e-02 /
CHEB/ -2.765e-01 4.080e-01 1.844e-02 -1.619e-02 /
CHEB/ -1.539e-01 1.007e-01 4.259e-02 -3.660e-03 /
CHEB/ -3.693e-02 -1.671e-02 2.180e-02 5.405e-03 /
CHEB/ 7.735e-03 -2.784e-02 1.526e-03 4.448e-03 /
|
|
|
|
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
|
| 264. |
Unclassified |
119. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -18.9 | -5.7 | -1.2 | +1.0 |
|---|
Arrhenius(A=(4.22e+13,'cm^3/(mol*s)'), n=0, Ea=(60.8,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -18.4 | -5.3 | -0.9 | +1.3 |
|---|
Arrhenius(A=(7.1e+13,'cm^3/(mol*s)'), n=0, Ea=(60.01,'kcal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = 62.09
S298 (cal/mol*K) = 9.21
G298 (kcal/mol) = 59.35
|
H298 (kcal/mol) = 61.27
S298 (cal/mol*K) = 9.16
G298 (kcal/mol) = 58.55
|
| ! Library reaction: Unclassified
C2H4+O2=C2H3+HO2 4.220000e+13 0.000 60.800
|
! Library reaction: Unclassified
O2(2)+C2H4(29)=HO2(12)+C2H3(28) 7.100000e+13 0.000 60.010
|
|
|
|
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
|
| 267. |
Unclassified |
64. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +8.0 | +7.4 | +6.6 | +5.8 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +8.3 | +7.9 | +7.4 | +6.7 |
|---|
Troe(arrheniusHigh=Arrhenius(A=(5.21e+17,'cm^3/(mol*s)'), n=-0.99, Ea=(1.58,'kcal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.99e+41,'cm^6/(mol^2*s)'), n=-7.08, Ea=(6.685,'kcal/mol'), T0=(1,'K')), alpha=0.8422, T3=(125,'K'), T1=(2220,'K'), T2=(6880,'K'), efficiencies={Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[Ar]"): 0.7, Molecule(smiles="CC"): 3.0, Molecule(smiles="C"): 2.0}) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +8.1 | +7.7 | +6.9 | +6.1 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +8.3 | +8.2 | +7.6 | +7.0 |
|---|
Chebyshev(coeffs=[[13.35,1.006,-0.2426,0.01994],[-0.8551,0.6698,0.06691,-0.05809],[-0.5949,0.2116,0.08375,-0.004086],[-0.2826,0.0504,0.03882,0.01148],[-0.1311,-8.268e-05,0.01069,0.008553],[-0.05827,-0.009208,-0.000218,0.003466]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
H298 (kcal/mol) = -100.50
S298 (cal/mol*K) = -31.69
G298 (kcal/mol) = -91.06
|
H298 (kcal/mol) = -100.75
S298 (cal/mol*K) = -30.71
G298 (kcal/mol) = -91.60
|
| ! Library reaction: Unclassified
C2H5+H(+M)=C2H6(+M) 5.210e+17 -0.990 1.580
CO/1.50/ CH4/2.00/ CO2/2.00/ C2H6/3.00/ AR/0.70/ H2/2.00/ H2O/6.00/
LOW/ 1.990e+41 -7.080 6.685 /
TROE/ 8.422e-01 125 2.22e+03 6.88e+03 /
|
! Library reaction: Unclassified
H(6)+C2H5(31)(+M)=C2H6(30)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ 1.335e+01 1.006e+00 -2.426e-01 1.994e-02 /
CHEB/ -8.551e-01 6.698e-01 6.691e-02 -5.809e-02 /
CHEB/ -5.949e-01 2.116e-01 8.375e-02 -4.086e-03 /
CHEB/ -2.826e-01 5.040e-02 3.882e-02 1.148e-02 /
CHEB/ -1.311e-01 -8.268e-05 1.069e-02 8.553e-03 /
CHEB/ -5.827e-02 -9.208e-03 -2.180e-04 3.466e-03 /
|
|
|
|
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
|
| 268. |
Unclassified |
49. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.3 | +6.3 | +6.3 | +6.3 |
|---|
Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.3 | +6.3 | +6.3 | +6.3 |
|---|
Arrhenius(A=(1.81e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -67.91
S298 (cal/mol*K) = -2.83
G298 (kcal/mol) = -67.07
|
H298 (kcal/mol) = -68.16
S298 (cal/mol*K) = -1.84
G298 (kcal/mol) = -67.62
|
| ! Library reaction: Unclassified
C2H5+H=C2H4+H2 2.000000e+12 0.000 0.000
|
! Library reaction: Unclassified
H(6)+C2H5(31)=H2(9)+C2H4(29) 1.810000e+12 0.000 0.000
|
|
|
|
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
|
| 269. |
Unclassified |
46. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.2 | +7.2 | +7.2 | +7.2 |
|---|
Arrhenius(A=(1.604e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.6 | +7.6 | +7.6 | +7.6 |
|---|
Arrhenius(A=(4.42e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -78.76
S298 (cal/mol*K) = 1.10
G298 (kcal/mol) = -79.08
|
H298 (kcal/mol) = -79.21
S298 (cal/mol*K) = 2.09
G298 (kcal/mol) = -79.83
|
| ! Library reaction: Unclassified
C2H5+O=CH2O+CH3 1.604000e+13 0.000 0.000
|
! Library reaction: Unclassified
O(7)+C2H5(31)=CH2O(19)+CH3(18) 4.420000e+13 0.000 0.000
|
|
|
|
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
|
| 271. |
Unclassified |
51. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.3 | +4.3 | +4.3 | +4.3 |
|---|
Arrhenius(A=(2e+10,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.9 | +4.8 | +4.9 | +4.9 |
|---|
Arrhenius(A=(1.355e+07,'cm^3/(mol*s)'), n=1.09, Ea=(-1.975,'kcal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -12.81
S298 (cal/mol*K) = -0.92
G298 (kcal/mol) = -12.54
|
H298 (kcal/mol) = -13.12
S298 (cal/mol*K) = 0.08
G298 (kcal/mol) = -13.14
|
| ! Library reaction: Unclassified
C2H5+O2=C2H4+HO2 2.000000e+10 0.000 0.000
|
! Library reaction: Unclassified
O2(2)+C2H5(31)=HO2(12)+C2H4(29) 1.355000e+07 1.090 -1.975
|
|
|
|
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
|
| 272. |
Unclassified |
61. |
Unclassified |
|
* Reaction was found in reverse
Fitted Reverse Kinetics:
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.7 | +5.9 | +6.1 | +6.3 |
|---|
Arrhenius(A=(0.00652926,'m^3/(mol*s)'), n=2.4985, Ea=(-10.6845,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Fitted to 29 data points; dA = *|/ 1.18937, dn = +|- 0.0229594, dEa = +|- 0.120027 kJ/mol""")
Original Kinetics:
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.5 | +5.5 | +5.5 | +5.5 |
|---|
Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -14.9 | -3.4 | +0.6 | +2.7 |
|---|
Arrhenius(A=(729000,'cm^3/(mol*s)'), n=2.5, Ea=(49.16,'kcal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -51.40
S298 (cal/mol*K) = -10.00
G298 (kcal/mol) = -48.42
|
H298 (kcal/mol) = 51.59
S298 (cal/mol*K) = 9.02
G298 (kcal/mol) = 48.90
|
| ! Library reaction: Unclassified
C2H5+HO2=C2H6+O2 3.000000e+11 0.000 0.000
|
! Library reaction: Unclassified
O2(2)+C2H6(30)=HO2(12)+C2H5(31) 7.290000e+05 2.500 49.160
|
|
|
|
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
|
| 273. |
Unclassified |
104. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.5 | +5.5 | +5.5 | +5.5 |
|---|
Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.5 | +7.5 | +7.5 | +7.5 |
|---|
Arrhenius(A=(3.63e+13,'cm^3/(mol*s)'), n=0, Ea=(0.223,'kcal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -51.29
S298 (cal/mol*K) = -5.35
G298 (kcal/mol) = -49.69
|
H298 (kcal/mol) = -51.48
S298 (cal/mol*K) = -4.36
G298 (kcal/mol) = -50.18
|
| ! Library reaction: Unclassified
C2H5+HO2=C2H4+H2O2 3.000000e+11 0.000 0.000
|
! Library reaction: Unclassified
HO2(12)+C2H5(31)=H2O2(13)+C2H4(29) 3.630000e+13 0.000 0.223
|
|
|
|
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
|
| 275. |
Unclassified |
103. |
Unclassified |
|
* Reaction was found in reverse
Fitted Reverse Kinetics:
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +3.2 | +4.6 | +5.3 | +5.7 |
|---|
Arrhenius(A=(0.0477082,'m^3/(mol*s)'), n=2.25166, Ea=(15.2048,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Fitted to 29 data points; dA = *|/ 1.1939, dn = +|- 0.023462, dEa = +|- 0.122655 kJ/mol""")
Original Kinetics:
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +3.5 | +3.7 | +3.8 | +3.8 |
|---|
Arrhenius(A=(8.7e+09,'cm^3/(mol*s)'), n=0, Ea=(0.974,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -1.6 | +2.9 | +4.5 | +5.5 |
|---|
Arrhenius(A=(110000,'cm^3/(mol*s)'), n=2.5, Ea=(16.85,'kcal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -12.92
S298 (cal/mol*K) = -5.57
G298 (kcal/mol) = -11.26
|
H298 (kcal/mol) = 13.23
S298 (cal/mol*K) = 4.59
G298 (kcal/mol) = 11.87
|
| ! Library reaction: Unclassified
C2H5+H2O2=C2H6+HO2 8.700000e+09 0.000 0.974
|
! Library reaction: Unclassified
HO2(12)+C2H6(30)=H2O2(13)+C2H5(31) 1.100000e+05 2.500 16.850
|
|
|
|
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
|
| 279. |
Unclassified |
55. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +3.9 | +6.1 | +7.0 | +7.5 |
|---|
Arrhenius(A=(1.15e+08,'cm^3/(mol*s)'), n=1.9, Ea=(7.53,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +3.9 | +6.1 | +7.0 | +7.5 |
|---|
Arrhenius(A=(1.133e+08,'cm^3/(mol*s)'), n=1.9, Ea=(7.53,'kcal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -3.70
S298 (cal/mol*K) = 8.09
G298 (kcal/mol) = -6.11
|
H298 (kcal/mol) = -3.45
S298 (cal/mol*K) = 7.10
G298 (kcal/mol) = -5.57
|
| ! Library reaction: Unclassified
C2H6+H=C2H5+H2 1.150000e+08 1.900 7.530
|
! Library reaction: Unclassified
H(6)+C2H6(30)=H2(9)+C2H5(31) 1.133000e+08 1.900 7.530
|
|
|
|
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
|
| 280. |
Unclassified |
56. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.6 | +6.5 | +7.2 | +7.7 |
|---|
Arrhenius(A=(8.98e+07,'cm^3/(mol*s)'), n=1.92, Ea=(5.69,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.3 | +6.4 | +7.3 | +7.9 |
|---|
Arrhenius(A=(176300,'cm^3/(mol*s)'), n=2.8, Ea=(5.803,'kcal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -2.18
S298 (cal/mol*K) = 9.69
G298 (kcal/mol) = -5.07
|
H298 (kcal/mol) = -2.05
S298 (cal/mol*K) = 8.76
G298 (kcal/mol) = -4.66
|
| ! Library reaction: Unclassified
C2H6+O=C2H5+OH 8.980000e+07 1.920 5.690
|
! Library reaction: Unclassified
O(7)+C2H6(30)=OH(8)+C2H5(31) 1.763000e+05 2.800 5.803
|
|
|
|
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
|
| 281. |
Unclassified |
57. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.9 | +6.7 | +7.2 | +7.5 |
|---|
Arrhenius(A=(3.54e+06,'cm^3/(mol*s)'), n=2.12, Ea=(0.87,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.9 | +6.8 | +7.2 | +7.5 |
|---|
Arrhenius(A=(9.463e+06,'cm^3/(mol*s)'), n=2, Ea=(0.994,'kcal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -18.37
S298 (cal/mol*K) = 5.50
G298 (kcal/mol) = -20.01
|
H298 (kcal/mol) = -18.01
S298 (cal/mol*K) = 4.42
G298 (kcal/mol) = -19.33
|
| ! Library reaction: Unclassified
C2H6+OH=C2H5+H2O 3.540000e+06 2.120 0.870
|
! Library reaction: Unclassified
OH(8)+C2H6(30)=H2O(3)+C2H5(31) 9.463000e+06 2.000 0.994
|
|
|
|
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
|
| 282. |
Unclassified |
167. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.8 | +7.7 | +7.7 | +7.7 |
|---|
Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(-0.55,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.8 | +7.7 | +7.6 | +7.6 |
|---|
Arrhenius(A=(3.3e+13,'cm^3/(mol*s)'), n=0, Ea=(-0.66,'kcal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -19.24
S298 (cal/mol*K) = 5.42
G298 (kcal/mol) = -20.85
|
H298 (kcal/mol) = -18.83
S298 (cal/mol*K) = 4.46
G298 (kcal/mol) = -20.16
|
| ! Library reaction: Unclassified
C2H6+CH2*=C2H5+CH3 4.000000e+13 0.000 -0.550
|
! Library reaction: Unclassified
CH2(S)(24)+C2H6(30)=CH3(18)+C2H5(31) 3.300000e+13 0.000 -0.660
|
|
|
|
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
|
| 283. |
Unclassified |
59. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +0.9 | +3.7 | +4.8 | +5.4 |
|---|
Arrhenius(A=(6.14e+06,'cm^3/(mol*s)'), n=1.74, Ea=(10.45,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +0.6 | +4.1 | +5.7 | +6.5 |
|---|
MultiArrhenius(arrhenius=[Arrhenius(A=(5.6e+10,'cm^3/(mol*s)'), n=0, Ea=(9.42,'kcal/mol'), T0=(1,'K')), Arrhenius(A=(8.299e+14,'cm^3/(mol*s)'), n=0, Ea=(22.26,'kcal/mol'), T0=(1,'K'))]) |
H298 (kcal/mol) = -4.54
S298 (cal/mol*K) = 2.45
G298 (kcal/mol) = -5.27
|
H298 (kcal/mol) = -4.22
S298 (cal/mol*K) = 1.40
G298 (kcal/mol) = -4.64
|
| ! Library reaction: Unclassified
C2H6+CH3=C2H5+CH4 6.140000e+06 1.740 10.450
|
! Library reaction: Unclassified
CH3(18)+C2H6(30)=CH4(1)+C2H5(31) 5.600000e+10 0.000 9.420
DUPLICATE
! Library reaction: Unclassified
CH3(18)+C2H6(30)=CH4(1)+C2H5(31) 8.299000e+14 0.000 22.260
DUPLICATE
|
|
|
|
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
|
| 284. |
Unclassified |
597. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.2 | +7.2 | +7.2 | +7.2 |
|---|
Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +8.1 | +8.0 | +7.4 | +6.9 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +8.1 | +8.1 | +7.8 | +7.4 |
|---|
Chebyshev(coeffs=[[13.72,0.3297,-0.05655,0.004042],[-0.6045,0.5409,-0.07255,-0.00133],[-0.4327,0.3146,-0.01216,-0.008548],[-0.2479,0.1324,0.01585,-0.005187],[-0.1203,0.03685,0.01513,0.0002071],[-0.04964,0.002288,0.00645,0.002035]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
H298 (kcal/mol) = -90.48
S298 (cal/mol*K) = -29.41
G298 (kcal/mol) = -81.71
|
H298 (kcal/mol) = -92.02
S298 (cal/mol*K) = -29.06
G298 (kcal/mol) = -83.36
|
| ! Library reaction: Unclassified
C3H3+H=pC3H4 1.500000e+13 0.000 0.000
|
! Library reaction: Unclassified
H(6)+C3H3(635)(+M)=C#CC(199)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ 1.372e+01 3.297e-01 -5.655e-02 4.042e-03 /
CHEB/ -6.045e-01 5.409e-01 -7.255e-02 -1.330e-03 /
CHEB/ -4.327e-01 3.146e-01 -1.216e-02 -8.548e-03 /
CHEB/ -2.479e-01 1.324e-01 1.585e-02 -5.187e-03 /
CHEB/ -1.203e-01 3.685e-02 1.513e-02 2.071e-04 /
CHEB/ -4.964e-02 2.288e-03 6.450e-03 2.035e-03 /
|
|
|
|
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
|
| 285. |
Unclassified |
614. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.4 | +6.4 | +6.4 | +6.4 |
|---|
Arrhenius(A=(2.5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +5.6 | +4.8 | +4.2 | +3.6 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +6.5 | +5.8 | +5.2 | +4.6 |
|---|
Chebyshev(coeffs=[[11.07,1.939,-0.04057,-0.02056],[-1.073,0.06744,0.04397,0.02174],[-0.4674,-0.002016,-0.0006477,0.0003124],[-0.1931,-0.003299,-0.002234,-0.001181],[-0.0667,-0.001431,-0.001006,-0.0005679],[-0.01458,-0.000397,-0.0002853,-0.0001666]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
H298 (kcal/mol) = -89.17
S298 (cal/mol*K) = -30.58
G298 (kcal/mol) = -80.05
|
H298 (kcal/mol) = -91.23
S298 (cal/mol*K) = -28.71
G298 (kcal/mol) = -82.68
|
| ! Library reaction: Unclassified
C3H3+H=aC3H4 2.500000e+12 0.000 0.000
|
! Library reaction: Unclassified
H(6)+C3H3(635)(+M)=C3H4(718)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ 1.107e+01 1.939e+00 -4.057e-02 -2.056e-02 /
CHEB/ -1.073e+00 6.744e-02 4.397e-02 2.174e-02 /
CHEB/ -4.674e-01 -2.016e-03 -6.477e-04 3.124e-04 /
CHEB/ -1.931e-01 -3.299e-03 -2.234e-03 -1.181e-03 /
CHEB/ -6.670e-02 -1.431e-03 -1.006e-03 -5.679e-04 /
CHEB/ -1.458e-02 -3.970e-04 -2.853e-04 -1.666e-04 /
|
|
|
|
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
|
| 289. |
Unclassified |
604. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.5 | +5.5 | +5.5 | +5.5 |
|---|
Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.1 | +6.3 | +5.9 | +5.6 |
|---|
Arrhenius(A=(8.53062e+19,'cm^3/(mol*s)'), n=-2.536, Ea=(0,'kcal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -40.06
S298 (cal/mol*K) = -8.89
G298 (kcal/mol) = -37.42
|
H298 (kcal/mol) = -42.07
S298 (cal/mol*K) = -7.02
G298 (kcal/mol) = -39.97
|
| ! Library reaction: Unclassified
C3H3+HO2=O2+aC3H4 3.000000e+11 0.000 0.000
|
! Library reaction: Unclassified
HO2(12)+C3H3(635)=O2(2)+C3H4(718) 8.530620e+19 -2.536 0.000
|
|
|
|
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
|
| 290. |
Unclassified |
584. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.4 | +6.4 | +6.4 | +6.4 |
|---|
Arrhenius(A=(2.5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.5 | +5.1 | +5.4 | +5.7 |
|---|
Arrhenius(A=(2.14707e+06,'cm^3/(mol*s)'), n=1.632, Ea=(0.473,'kcal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -41.38
S298 (cal/mol*K) = -7.72
G298 (kcal/mol) = -39.08
|
H298 (kcal/mol) = -42.85
S298 (cal/mol*K) = -7.37
G298 (kcal/mol) = -40.66
|
| ! Library reaction: Unclassified
C3H3+HO2=O2+pC3H4 2.500000e+12 0.000 0.000
|
! Library reaction: Unclassified
HO2(12)+C3H3(635)=O2(2)+C#CC(199) 2.147070e+06 1.632 0.473
|
|
|
|
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
|
| 291. |
Unclassified |
610. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.4 | +7.4 | +7.4 | +7.4 |
|---|
Arrhenius(A=(2.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.8 | +7.0 | +6.5 | +6.1 |
|---|
Arrhenius(A=(9.47741e+23,'cm^3/(mol*s)'), n=-3.539, Ea=(1.419,'kcal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -73.52
S298 (cal/mol*K) = -9.54
G298 (kcal/mol) = -70.68
|
H298 (kcal/mol) = -75.55
S298 (cal/mol*K) = -7.69
G298 (kcal/mol) = -73.25
|
| ! Library reaction: Unclassified
C3H3+HCO=CO+aC3H4 2.500000e+13 0.000 0.000
|
! Library reaction: Unclassified
HCO(16)+C3H3(635)=CO(14)+C3H4(718) 9.477410e+23 -3.539 1.419
|
|
|
|
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
|
| 292. |
Unclassified |
591. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.4 | +7.4 | +7.4 | +7.4 |
|---|
Arrhenius(A=(2.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.6 | +7.7 | +7.7 | +7.7 |
|---|
Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=-0, Ea=(0.441,'kcal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -74.83
S298 (cal/mol*K) = -8.37
G298 (kcal/mol) = -72.34
|
H298 (kcal/mol) = -76.33
S298 (cal/mol*K) = -8.04
G298 (kcal/mol) = -73.94
|
| ! Library reaction: Unclassified
C3H3+HCO=CO+pC3H4 2.500000e+13 0.000 0.000
|
! Library reaction: Unclassified
HCO(16)+C3H3(635)=CO(14)+C#CC(199) 6.000000e+13 -0.000 0.441
|
|
|
|
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
|
| 302. |
Unclassified |
606. |
Unclassified |
|
* Reaction was found in reverse
Fitted Reverse Kinetics:
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +3.3 | +5.3 | +6.2 | +6.9 |
|---|
Arrhenius(A=(1.4817e-06,'m^3/(mol*s)'), n=3.96102, Ea=(15.1658,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Fitted to 29 data points; dA = *|/ 1.50931, dn = +|- 0.0544979, dEa = +|- 0.284903 kJ/mol""")
Original Kinetics:
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +3.1 | +4.9 | +5.7 | +6.1 |
|---|
Arrhenius(A=(1.3e+06,'cm^3/(mol*s)'), n=2, Ea=(5.5,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -3.6 | +1.2 | +3.0 | +4.1 |
|---|
Arrhenius(A=(0.07496,'cm^3/(mol*s)'), n=3.944, Ea=(16.255,'kcal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -15.04
S298 (cal/mol*K) = 6.97
G298 (kcal/mol) = -17.12
|
H298 (kcal/mol) = 12.98
S298 (cal/mol*K) = -5.10
G298 (kcal/mol) = 14.50
|
| ! Library reaction: Unclassified
H+aC3H4=C3H3+H2 1.300000e+06 2.000 5.500
|
! Library reaction: Unclassified
H2(9)+C3H3(635)=H(6)+C3H4(718) 7.496000e-02 3.944 16.255
|
|
|
|
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
|
| 303. |
Unclassified |
761. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +0.2 | +1.9 | +2.0 | +1.8 |
|---|
Arrhenius(A=(5.4e+29,'cm^3/(mol*s)'), n=-6.09, Ea=(16.3,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +1.8 | +3.4 | +3.5 | +3.5 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +1.6 | +3.8 | +4.2 | +4.3 |
|---|
Chebyshev(coeffs=[[7.464,0.07296,-0.2332,-0.02435],[2.46,1.536,0.1056,-0.01451],[-0.3412,0.2309,0.06877,0.03398],[-0.1782,0.01813,-0.01236,-0.0003835],[-0.0339,-0.007929,-0.005885,-0.01044],[0.009537,-0.007707,0.006944,-0.003361]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
|
H298 (kcal/mol) = -33.12
S298 (cal/mol*K) = -21.88
G298 (kcal/mol) = -26.60
|
| ! Library reaction: Unclassified
H+aC3H4=CH3CHCH 5.400000e+29 -6.090 16.300
|
! Library reaction: Unclassified
H(6)+C3H4(718)(+M)=C3H5(167)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ 7.464e+00 7.296e-02 -2.332e-01 -2.435e-02 /
CHEB/ 2.460e+00 1.536e+00 1.056e-01 -1.451e-02 /
CHEB/ -3.412e-01 2.309e-01 6.877e-02 3.398e-02 /
CHEB/ -1.782e-01 1.813e-02 -1.236e-02 -3.835e-04 /
CHEB/ -3.390e-02 -7.929e-03 -5.885e-03 -1.044e-02 /
CHEB/ 9.537e-03 -7.707e-03 6.944e-03 -3.361e-03 /
DUPLICATE
|
|
|
|
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
|
| 304. |
Unclassified |
843. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.6 | +6.2 | +5.4 | +4.6 |
|---|
Arrhenius(A=(9.46e+42,'cm^3/(mol*s)'), n=-9.43, Ea=(11.19,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +6.5 | +6.7 | +6.2 | +5.7 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +6.5 | +7.0 | +6.8 | +6.5 |
|---|
Chebyshev(coeffs=[[12.1,0.5337,-0.06908,0.00421],[-0.0187,0.7819,-0.05125,-0.009724],[-0.483,0.3541,0.02463,-0.00961],[-0.2502,0.09281,0.02916,0.0006802],[-0.08845,-0.001278,0.009958,0.00361],[-0.01387,-0.01586,-0.001349,0.001366]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
|
H298 (kcal/mol) = -36.68
S298 (cal/mol*K) = -21.35
G298 (kcal/mol) = -30.32
|
| ! Library reaction: Unclassified
H+aC3H4=CH3CCH2 9.460000e+42 -9.430 11.190
|
! Library reaction: Unclassified
H(6)+C3H4(718)(+M)=C3H5(201)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ 1.210e+01 5.337e-01 -6.908e-02 4.210e-03 /
CHEB/ -1.870e-02 7.819e-01 -5.125e-02 -9.724e-03 /
CHEB/ -4.830e-01 3.541e-01 2.463e-02 -9.610e-03 /
CHEB/ -2.502e-01 9.281e-02 2.916e-02 6.802e-04 /
CHEB/ -8.845e-02 -1.278e-03 9.958e-03 3.610e-03 /
CHEB/ -1.387e-02 -1.586e-02 -1.349e-03 1.366e-03 /
DUPLICATE
|
|
|
|
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
|
| 305. |
Unclassified |
728. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.9 | +6.7 | +6.3 | +5.5 |
|---|
Arrhenius(A=(1.52e+59,'cm^3/(mol*s)'), n=-13.54, Ea=(26.949,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +5.8 | +6.8 | +6.7 | +6.3 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +5.8 | +7.0 | +7.1 | +6.9 |
|---|
Chebyshev(coeffs=[[11.73,0.3517,-0.05103,0.001595],[0.8927,0.6081,-0.07361,-0.002295],[-0.3433,0.389,-0.01753,-0.009192],[-0.2504,0.1773,0.0183,-0.007383],[-0.1307,0.04732,0.02191,-0.0008225],[-0.05294,-0.005314,0.01064,0.003045]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
|
H298 (kcal/mol) = -56.59
S298 (cal/mol*K) = -25.21
G298 (kcal/mol) = -49.08
|
| ! Library reaction: Unclassified
H+aC3H4=aC3H5 1.520000e+59 -13.540 26.949
|
! Library reaction: Unclassified
H(6)+C3H4(718)(+M)=C3H5(202)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ 1.173e+01 3.517e-01 -5.103e-02 1.595e-03 /
CHEB/ 8.927e-01 6.081e-01 -7.361e-02 -2.295e-03 /
CHEB/ -3.433e-01 3.890e-01 -1.753e-02 -9.192e-03 /
CHEB/ -2.504e-01 1.773e-01 1.830e-02 -7.383e-03 /
CHEB/ -1.307e-01 4.732e-02 2.191e-02 -8.225e-04 /
CHEB/ -5.294e-02 -5.314e-03 1.064e-02 3.045e-03 /
DUPLICATE
|
|
|
|
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
|
| 307. |
Unclassified |
620. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.2 | +6.3 | +6.8 | +7.1 |
|---|
Arrhenius(A=(5.3e+06,'cm^3/(mol*s)'), n=2, Ea=(2,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.7 | +6.7 | +7.3 | +7.7 |
|---|
Arrhenius(A=(33830,'cm^3/(mol*s)'), n=2.802, Ea=(0.933,'kcal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -29.71
S298 (cal/mol*K) = 4.38
G298 (kcal/mol) = -31.01
|
H298 (kcal/mol) = -27.53
S298 (cal/mol*K) = 2.41
G298 (kcal/mol) = -28.25
|
| ! Library reaction: Unclassified
OH+aC3H4=C3H3+H2O 5.300000e+06 2.000 2.000
|
! Library reaction: Unclassified
OH(8)+C3H4(718)=H2O(3)+C3H3(635) 3.383000e+04 2.802 0.933
|
|
|
|
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
|
| 308. |
Unclassified |
605. |
Unclassified |
|
* Reaction was found in reverse
Fitted Reverse Kinetics:
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +1.4 | +4.2 | +5.4 | +6.2 |
|---|
Arrhenius(A=(1.98649e-07,'m^3/(mol*s)'), n=4.13648, Ea=(28.9706,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Fitted to 29 data points; dA = *|/ 1.03322, dn = +|- 0.00432708, dEa = +|- 0.0226211 kJ/mol""")
Original Kinetics:
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +2.7 | +4.4 | +5.0 | +5.3 |
|---|
Arrhenius(A=(1.3e+12,'cm^3/(mol*s)'), n=0, Ea=(7.7,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -4.4 | +1.3 | +3.6 | +4.9 |
|---|
Arrhenius(A=(0.0636,'cm^3/(mol*s)'), n=4.34, Ea=(20.5,'kcal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -15.87
S298 (cal/mol*K) = 1.34
G298 (kcal/mol) = -16.27
|
H298 (kcal/mol) = 13.75
S298 (cal/mol*K) = 0.60
G298 (kcal/mol) = 13.57
|
| ! Library reaction: Unclassified
CH3+aC3H4=C3H3+CH4 1.300000e+12 0.000 7.700
|
! Library reaction: Unclassified
CH4(1)+C3H3(635)=CH3(18)+C3H4(718) 6.360000e-02 4.340 20.500
|
|
|
|
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
|
| 310. |
Unclassified |
627. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.0 | +7.0 | +7.0 | +7.0 |
|---|
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.6 | +5.9 | +6.1 | +6.2 |
|---|
Arrhenius(A=(9.86244e+08,'cm^3/(mol*s)'), n=0.967, Ea=(0,'kcal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -43.72
S298 (cal/mol*K) = 0.19
G298 (kcal/mol) = -43.78
|
H298 (kcal/mol) = -42.10
S298 (cal/mol*K) = -1.67
G298 (kcal/mol) = -41.60
|
| ! Library reaction: Unclassified
C2H+aC3H4=C2H2+C3H3 1.000000e+13 0.000 0.000
|
! Library reaction: Unclassified
C2H(21)+C3H4(718)=C2H2(22)+C3H3(635) 9.862440e+08 0.967 0.000
|
|
|
|
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
|
| 313. |
Unclassified |
469. |
Unclassified |
|
* Reaction was found in reverse
Fitted Reverse Kinetics:
Pressure dependent
Original Kinetics:
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.9 | +6.9 | +7.4 | +7.7 |
|---|
Arrhenius(A=(6.27e+17,'cm^3/(mol*s)'), n=-0.91, Ea=(10.079,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +5.2 | +7.0 | +7.5 | +7.8 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +4.4 | +6.7 | +7.4 | +7.8 |
|---|
Chebyshev(coeffs=[[11.31,-1.002,-0.1261,0.007456],[2.547,0.972,0.04049,-0.02706],[0.1255,0.1434,0.08608,0.004818],[-0.03619,-0.07088,0.0153,0.01242],[-0.01184,-0.051,-0.0137,0.002422],[0.005625,-0.01257,-0.01004,-0.002206]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
H298 (kcal/mol) = 1.31
S298 (cal/mol*K) = -1.16
G298 (kcal/mol) = 1.66
|
H298 (kcal/mol) = -0.79
S298 (cal/mol*K) = -0.35
G298 (kcal/mol) = -0.68
|
| ! Library reaction: Unclassified
H+pC3H4=H+aC3H4 6.270000e+17 -0.910 10.079
|
! Library reaction: Unclassified
H(6)+C3H4(718)(+M)=H(6)+C#CC(199)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ 1.131e+01 -1.002e+00 -1.261e-01 7.456e-03 /
CHEB/ 2.547e+00 9.720e-01 4.049e-02 -2.706e-02 /
CHEB/ 1.255e-01 1.434e-01 8.608e-02 4.818e-03 /
CHEB/ -3.619e-02 -7.088e-02 1.530e-02 1.242e-02 /
CHEB/ -1.184e-02 -5.100e-02 -1.370e-02 2.422e-03 /
CHEB/ 5.625e-03 -1.257e-02 -1.004e-02 -2.206e-03 /
|
|
|
|
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
|
| 314. |
Unclassified |
824. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.7 | +6.5 | +5.6 | +4.8 |
|---|
Arrhenius(A=(1.66e+47,'cm^3/(mol*s)'), n=-10.58, Ea=(13.69,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +6.2 | +6.6 | +6.2 | +5.8 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +6.2 | +7.0 | +6.9 | +6.6 |
|---|
Chebyshev(coeffs=[[11.72,0.6622,-0.098,0.008806],[0.468,0.8618,-0.04052,-0.01728],[-0.5091,0.3242,0.04602,-0.01082],[-0.2362,0.05529,0.03504,0.002854],[-0.07088,-0.02091,0.009064,0.004243],[-0.002122,-0.02321,-0.002169,0.001201]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
|
H298 (kcal/mol) = -35.89
S298 (cal/mol*K) = -21.00
G298 (kcal/mol) = -29.63
|
| ! Library reaction: Unclassified
H+pC3H4=CH3CCH2 1.660000e+47 -10.580 13.690
|
! Library reaction: Unclassified
H(6)+C#CC(199)(+M)=C3H5(201)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ 1.172e+01 6.622e-01 -9.800e-02 8.806e-03 /
CHEB/ 4.680e-01 8.618e-01 -4.052e-02 -1.728e-02 /
CHEB/ -5.091e-01 3.242e-01 4.602e-02 -1.082e-02 /
CHEB/ -2.362e-01 5.529e-02 3.504e-02 2.854e-03 /
CHEB/ -7.088e-02 -2.091e-02 9.064e-03 4.243e-03 /
CHEB/ -2.122e-03 -2.321e-02 -2.169e-03 1.201e-03 /
DUPLICATE
|
|
|
|
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
|
| 315. |
Unclassified |
755. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.4 | +4.6 | +3.9 | +3.3 |
|---|
Arrhenius(A=(5.5e+28,'cm^3/(mol*s)'), n=-5.74, Ea=(4.3,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +2.5 | +5.2 | +6.1 | +6.6 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +1.9 | +5.1 | +6.1 | +6.6 |
|---|
Chebyshev(coeffs=[[8.691,-0.6886,-0.1976,0.001592],[4.075,0.6891,0.1557,-0.02805],[0.1023,0.0853,0.06148,0.01904],[-0.007253,-0.05582,-0.003434,0.01029],[-0.006522,-0.03621,-0.01487,-0.001008],[0.003096,-0.008057,-0.007371,-0.003095]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
|
H298 (kcal/mol) = -32.34
S298 (cal/mol*K) = -21.53
G298 (kcal/mol) = -25.92
|
| ! Library reaction: Unclassified
H+pC3H4=CH3CHCH 5.500000e+28 -5.740 4.300
|
! Library reaction: Unclassified
H(6)+C#CC(199)(+M)=C3H5(167)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ 8.691e+00 -6.886e-01 -1.976e-01 1.592e-03 /
CHEB/ 4.075e+00 6.891e-01 1.557e-01 -2.805e-02 /
CHEB/ 1.023e-01 8.530e-02 6.148e-02 1.904e-02 /
CHEB/ -7.253e-03 -5.582e-02 -3.434e-03 1.029e-02 /
CHEB/ -6.522e-03 -3.621e-02 -1.487e-02 -1.008e-03 /
CHEB/ 3.096e-03 -8.057e-03 -7.371e-03 -3.095e-03 /
DUPLICATE
|
|
|
|
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
|
| 316. |
Unclassified |
713. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +2.1 | +4.7 | +4.4 | +3.8 |
|---|
Arrhenius(A=(4.91e+60,'cm^3/(mol*s)'), n=-14.37, Ea=(31.644,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +3.5 | +5.7 | +6.4 | +6.7 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +2.8 | +5.5 | +6.4 | +6.7 |
|---|
Chebyshev(coeffs=[[9.682,-0.9107,-0.1516,0.00998],[3.193,0.902,0.07732,-0.03329],[0.1263,0.1169,0.08358,0.01001],[-0.02539,-0.06703,0.009705,0.01288],[-0.01077,-0.04644,-0.01487,0.001866],[0.00366,-0.0123,-0.01001,-0.002445]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
|
H298 (kcal/mol) = -55.80
S298 (cal/mol*K) = -24.87
G298 (kcal/mol) = -48.39
|
| ! Library reaction: Unclassified
H+pC3H4=aC3H5 4.910000e+60 -14.370 31.644
|
! Library reaction: Unclassified
H(6)+C#CC(199)(+M)=C3H5(202)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ 9.682e+00 -9.107e-01 -1.516e-01 9.980e-03 /
CHEB/ 3.193e+00 9.020e-01 7.732e-02 -3.329e-02 /
CHEB/ 1.263e-01 1.169e-01 8.358e-02 1.001e-02 /
CHEB/ -2.539e-02 -6.703e-02 9.705e-03 1.288e-02 /
CHEB/ -1.077e-02 -4.644e-02 -1.487e-02 1.866e-03 /
CHEB/ 3.660e-03 -1.230e-02 -1.001e-02 -2.445e-03 /
DUPLICATE
|
|
|
|
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
|
| 317. |
Unclassified |
587. |
Unclassified |
|
* Reaction was found in reverse
Fitted Reverse Kinetics:
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.0 | +5.7 | +6.6 | +7.1 |
|---|
Arrhenius(A=(3.80601e-05,'m^3/(mol*s)'), n=3.60373, Ea=(12.9554,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Fitted to 29 data points; dA = *|/ 1.46825, dn = +|- 0.0508467, dEa = +|- 0.265816 kJ/mol""")
Original Kinetics:
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +3.1 | +4.9 | +5.7 | +6.1 |
|---|
Arrhenius(A=(1.3e+06,'cm^3/(mol*s)'), n=2, Ea=(5.5,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -2.6 | +1.7 | +3.4 | +4.4 |
|---|
Arrhenius(A=(3.056,'cm^3/(mol*s)'), n=3.503, Ea=(15.039,'kcal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -13.73
S298 (cal/mol*K) = 5.81
G298 (kcal/mol) = -15.46
|
H298 (kcal/mol) = 12.19
S298 (cal/mol*K) = -5.45
G298 (kcal/mol) = 13.81
|
| ! Library reaction: Unclassified
H+pC3H4=C3H3+H2 1.300000e+06 2.000 5.500
|
! Library reaction: Unclassified
H2(9)+C3H3(635)=H(6)+C#CC(199) 3.056000e+00 3.503 15.039
|
|
|
|
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
|
| 318. |
Unclassified |
631. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +0.9 | +3.7 | +4.8 | +5.4 |
|---|
Arrhenius(A=(6.14e+06,'cm^3/(mol*s)'), n=1.74, Ea=(10.45,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -1.1 | +2.7 | +4.3 | +5.3 |
|---|
Arrhenius(A=(0.0153,'cm^3/(mol*s)'), n=4.34, Ea=(11.5,'kcal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = 1.31
S298 (cal/mol*K) = -1.16
G298 (kcal/mol) = 1.66
|
H298 (kcal/mol) = 0.79
S298 (cal/mol*K) = 0.35
G298 (kcal/mol) = 0.68
|
| ! Library reaction: Unclassified
C3H3+pC3H4=C3H3+aC3H4 6.140000e+06 1.740 10.450
|
! Library reaction: Unclassified
C3H3(635)+C#CC(199)=C3H3(635)+C3H4(718) 1.530000e-02 4.340 11.500
|
|
|
|
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
|
| 321. |
Unclassified |
601. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.4 | +6.0 | +6.3 | +6.6 |
|---|
Arrhenius(A=(1e+06,'cm^3/(mol*s)'), n=2, Ea=(0.1,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.6 | +6.4 | +7.0 | +7.3 |
|---|
Arrhenius(A=(12560,'cm^3/(mol*s)'), n=2.794, Ea=(0.153,'kcal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -28.39
S298 (cal/mol*K) = 3.22
G298 (kcal/mol) = -29.35
|
H298 (kcal/mol) = -26.75
S298 (cal/mol*K) = 2.76
G298 (kcal/mol) = -27.57
|
| ! Library reaction: Unclassified
OH+pC3H4=C3H3+H2O 1.000000e+06 2.000 0.100
|
! Library reaction: Unclassified
OH(8)+C#CC(199)=H2O(3)+C3H3(635) 1.256000e+04 2.794 0.153
|
|
|
|
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
|
| 322. |
Unclassified |
628. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.0 | +7.0 | +7.0 | +7.0 |
|---|
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.5 | +5.8 | +5.9 | +6.1 |
|---|
Arrhenius(A=(7.39683e+08,'cm^3/(mol*s)'), n=0.967, Ea=(0,'kcal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -42.41
S298 (cal/mol*K) = -0.97
G298 (kcal/mol) = -42.12
|
H298 (kcal/mol) = -41.31
S298 (cal/mol*K) = -1.32
G298 (kcal/mol) = -40.92
|
| ! Library reaction: Unclassified
C2H+pC3H4=C2H2+C3H3 1.000000e+13 0.000 0.000
|
! Library reaction: Unclassified
C2H(21)+C#CC(199)=C2H2(22)+C3H3(635) 7.396830e+08 0.967 0.000
|
|
|
|
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
|
| 323. |
Unclassified |
585. |
Unclassified |
|
* Reaction was found in reverse
Fitted Reverse Kinetics:
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +1.3 | +4.0 | +5.2 | +6.0 |
|---|
Arrhenius(A=(5.63622e-08,'m^3/(mol*s)'), n=4.2202, Ea=(26.8272,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Fitted to 29 data points; dA = *|/ 1.02991, dn = +|- 0.00390175, dEa = +|- 0.0203975 kJ/mol""")
Original Kinetics:
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +2.9 | +4.6 | +5.1 | +5.4 |
|---|
Arrhenius(A=(1.8e+12,'cm^3/(mol*s)'), n=0, Ea=(7.7,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -4.3 | +1.3 | +3.4 | +4.7 |
|---|
Arrhenius(A=(0.02864,'cm^3/(mol*s)'), n=4.34, Ea=(19.3,'kcal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = -14.56
S298 (cal/mol*K) = 0.17
G298 (kcal/mol) = -14.61
|
H298 (kcal/mol) = 12.96
S298 (cal/mol*K) = 0.25
G298 (kcal/mol) = 12.88
|
| ! Library reaction: Unclassified
CH3+pC3H4=C3H3+CH4 1.800000e+12 0.000 7.700
|
! Library reaction: Unclassified
CH4(1)+C3H3(635)=CH3(18)+C#CC(199) 2.864000e-02 4.340 19.300
|
|
|
|
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
|
| 326. |
Unclassified |
718. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.3 | +7.3 | +7.3 | +7.3 |
|---|
Arrhenius(A=(1.8e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +2.7 | +4.7 | +5.4 | +5.8 |
|---|
Arrhenius(A=(6.03e+12,'cm^3/(mol*s)'), n=0, Ea=(9.323,'kcal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
|
H298 (kcal/mol) = -47.62
S298 (cal/mol*K) = 1.61
G298 (kcal/mol) = -48.10
|
| ! Library reaction: Unclassified
H+aC3H5=H2+aC3H4 1.800000e+13 0.000 0.000
|
! Library reaction: Unclassified
H(6)+C3H5(202)=H2(9)+C3H4(718) 6.030000e+12 0.000 9.323
|
|
|
|
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
|
| 329. |
Unclassified |
716. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.8 | +6.8 | +6.8 | +6.8 |
|---|
Arrhenius(A=(6e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.2 | +5.5 | +5.9 | +6.1 |
|---|
Arrhenius(A=(6.03e+12,'cm^3/(mol*s)'), n=0, Ea=(6,'kcal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
|
H298 (kcal/mol) = -62.17
S298 (cal/mol*K) = -1.08
G298 (kcal/mol) = -61.85
|
| ! Library reaction: Unclassified
OH+aC3H5=H2O+aC3H4 6.000000e+12 0.000 0.000
|
! Library reaction: Unclassified
OH(8)+C3H5(202)=H2O(3)+C3H4(718) 6.030000e+12 0.000 6.000
|
|
|
|
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
|
| 330. |
Unclassified |
722. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -3.9 | +0.6 | +2.0 | +2.6 |
|---|
Arrhenius(A=(4.99e+15,'cm^3/(mol*s)'), n=-1.4, Ea=(22.428,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +0.2 | +3.1 | +4.1 | +4.6 |
|---|
Arrhenius(A=(1.2044e+12,'cm^3/(mol*s)'), n=0, Ea=(13.55,'kcal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
|
H298 (kcal/mol) = 7.43
S298 (cal/mol*K) = 3.53
G298 (kcal/mol) = 6.37
|
| ! Library reaction: Unclassified
O2+aC3H5=HO2+aC3H4 4.990000e+15 -1.400 22.428
|
! Library reaction: Unclassified
O2(2)+C3H5(202)=HO2(12)+C3H4(718) 1.204400e+12 0.000 13.550
|
|
|
|
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
|
| 337. |
Unclassified |
715. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.7 | +5.5 | +5.5 | +5.4 |
|---|
Arrhenius(A=(3e+12,'cm^3/(mol*s)'), n=-0.32, Ea=(-0.131,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +3.9 | +5.2 | +5.6 | +5.8 |
|---|
Arrhenius(A=(3.01e+12,'cm^3/(mol*s)'), n=0, Ea=(6,'kcal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
|
H298 (kcal/mol) = -48.39
S298 (cal/mol*K) = -4.10
G298 (kcal/mol) = -47.17
|
| ! Library reaction: Unclassified
CH3+aC3H5=CH4+aC3H4 3.000000e+12 -0.320 -0.131
|
! Library reaction: Unclassified
CH3(18)+C3H5(202)=CH4(1)+C3H4(718) 3.010000e+12 0.000 6.000
|
|
 |
⇔ |
 |
|
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
|
| 338. |
Unclassified |
848. |
Unclassified |
|
* Reaction was found in reverse
Fitted Reverse Kinetics:
Pressure dependent
Original Kinetics:
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -14.3 | -2.0 | +1.1 | +2.1 |
|---|
Arrhenius(A=(7.06e+56,'s^-1'), n=-14.08, Ea=(75.868,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -5.2 | +3.5 | +5.7 | +6.4 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -5.2 | +3.9 | +6.4 | +7.3 |
|---|
Chebyshev(coeffs=[[-4.707,0.7789,-0.149,0.02425],[12.42,0.9225,-0.04472,-0.02261],[-0.6293,0.3884,0.03708,-0.01034],[-0.3197,0.1097,0.03109,0.002078],[-0.129,0.01225,0.01074,0.002927],[-0.03912,-0.006635,0.0003757,0.0005769]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
|
H298 (kcal/mol) = -19.91
S298 (cal/mol*K) = -3.87
G298 (kcal/mol) = -18.76
|
| ! Library reaction: Unclassified
aC3H5=CH3CCH2 7.060000e+56 -14.080 75.868
|
! Library reaction: Unclassified
C3H5(201)(+M)=C3H5(202)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -4.707e+00 7.789e-01 -1.490e-01 2.425e-02 /
CHEB/ 1.242e+01 9.225e-01 -4.472e-02 -2.261e-02 /
CHEB/ -6.293e-01 3.884e-01 3.708e-02 -1.034e-02 /
CHEB/ -3.197e-01 1.097e-01 3.109e-02 2.078e-03 /
CHEB/ -1.290e-01 1.225e-02 1.074e-02 2.927e-03 /
CHEB/ -3.912e-02 -6.635e-03 3.757e-04 5.769e-04 /
|
|
 |
⇔ |
 |
|
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
|
| 339. |
Unclassified |
763. |
Unclassified |
|
* Reaction was found in reverse
Fitted Reverse Kinetics:
Pressure dependent
Original Kinetics:
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -15.5 | -3.4 | -0.3 | +0.7 |
|---|
Arrhenius(A=(5e+51,'s^-1'), n=-13.02, Ea=(73.3,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -3.9 | +3.4 | +5.2 | +5.7 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -3.7 | +4.2 | +6.2 | +6.9 |
|---|
Chebyshev(coeffs=[[-3.784,1.182,-0.2216,0.02423],[10.79,1.119,0.01652,-0.04633],[-0.7402,0.3343,0.0713,0.002883],[-0.316,0.06944,0.01417,0.01357],[-0.1028,0.006623,-0.006195,0.001667],[-0.01888,-0.0009773,-0.002809,-0.00342]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
|
H298 (kcal/mol) = -23.47
S298 (cal/mol*K) = -3.34
G298 (kcal/mol) = -22.47
|
| ! Library reaction: Unclassified
aC3H5=CH3CHCH 5.000000e+51 -13.020 73.300
|
! Library reaction: Unclassified
C3H5(167)(+M)=C3H5(202)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -3.784e+00 1.182e+00 -2.216e-01 2.423e-02 /
CHEB/ 1.079e+01 1.119e+00 1.652e-02 -4.633e-02 /
CHEB/ -7.402e-01 3.343e-01 7.130e-02 2.883e-03 /
CHEB/ -3.160e-01 6.944e-02 1.417e-02 1.357e-02 /
CHEB/ -1.028e-01 6.623e-03 -6.195e-03 1.667e-03 /
CHEB/ -1.888e-02 -9.773e-04 -2.809e-03 -3.420e-03 /
|
|
 |
⇔ |
 |
|
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
|
| 341. |
Unclassified |
849. |
Unclassified |
|
* Reaction was found in reverse
Fitted Reverse Kinetics:
Pressure dependent
Original Kinetics:
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -9.7 | -1.7 | -0.0 | +0.3 |
|---|
Arrhenius(A=(1.5e+48,'s^-1'), n=-12.71, Ea=(53.9,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -5.9 | +1.9 | +3.8 | +4.5 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -5.2 | +3.2 | +5.3 | +6.1 |
|---|
Chebyshev(coeffs=[[-5.938,2.089,-0.3713,-0.03926],[11.8,1.168,0.1174,-0.01591],[-0.7904,0.1715,0.119,0.01079],[-0.2868,-0.004318,0.004309,0.01858],[-0.05786,-0.03078,-0.01178,0.003554],[0.01062,-0.01393,-0.006584,-0.001235]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
|
H298 (kcal/mol) = -3.55
S298 (cal/mol*K) = 0.53
G298 (kcal/mol) = -3.71
|
| ! Library reaction: Unclassified
CH3CCH2=CH3CHCH 1.500000e+48 -12.710 53.900
|
! Library reaction: Unclassified
C3H5(167)(+M)=C3H5(201)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -5.938e+00 2.089e+00 -3.713e-01 -3.926e-02 /
CHEB/ 1.180e+01 1.168e+00 1.174e-01 -1.591e-02 /
CHEB/ -7.904e-01 1.715e-01 1.190e-01 1.079e-02 /
CHEB/ -2.868e-01 -4.318e-03 4.309e-03 1.858e-02 /
CHEB/ -5.786e-02 -3.078e-02 -1.178e-02 3.554e-03 /
CHEB/ 1.062e-02 -1.393e-02 -6.584e-03 -1.235e-03 /
|
|
|
|
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
|
| 342. |
Unclassified |
816. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.5 | +6.5 | +6.5 | +6.5 |
|---|
Arrhenius(A=(3.34e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.6 | +7.6 | +7.6 | +7.6 |
|---|
Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
|
H298 (kcal/mol) = -68.32
S298 (cal/mol*K) = -2.61
G298 (kcal/mol) = -67.54
|
| ! Library reaction: Unclassified
CH3CCH2+H=H2+pC3H4 3.340000e+12 0.000 0.000
|
! Library reaction: Unclassified
H(6)+C3H5(201)=H2(9)+C#CC(199) 4.000000e+13 0.000 0.000
|
|
|
|
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
|
| 343. |
Unclassified |
811. |
Unclassified |
|
* Reaction was found in reverse
Fitted Reverse Kinetics:
Pressure dependent
Original Kinetics:
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.8 | +7.8 | +7.8 | +7.8 |
|---|
Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -36.6 | -15.2 | -8.0 | -4.3 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -36.6 | -15.2 | -8.0 | -4.3 |
|---|
Chebyshev(coeffs=[[-27.7,-0.02374,-0.01623,-0.008742],[31.42,0.02571,0.01747,0.009316],[0.1092,-0.00339,-0.002217,-0.001102],[0.05682,-0.00188,-0.001299,-0.0007128],[0.02145,0.0008036,0.0005265,0.0002624],[0.005892,-0.000856,-0.0005805,-0.0003084]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
|
H298 (kcal/mol) = 96.62
S298 (cal/mol*K) = -2.56
G298 (kcal/mol) = 97.38
|
| ! Library reaction: Unclassified
CH3CCH2+O=CH2CO+CH3 6.000000e+13 0.000 0.000
|
! Library reaction: Unclassified
CH3(18)+CH2CO(27)(+M)=O(7)+C3H5(201)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -2.770e+01 -2.374e-02 -1.623e-02 -8.742e-03 /
CHEB/ 3.142e+01 2.571e-02 1.747e-02 9.316e-03 /
CHEB/ 1.092e-01 -3.390e-03 -2.217e-03 -1.102e-03 /
CHEB/ 5.682e-02 -1.880e-03 -1.299e-03 -7.128e-04 /
CHEB/ 2.145e-02 8.036e-04 5.265e-04 2.624e-04 /
CHEB/ 5.892e-03 -8.560e-04 -5.805e-04 -3.084e-04 /
|
|
|
|
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
|
| 348. |
Unclassified |
812. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.0 | +5.0 | +5.0 | +5.0 |
|---|
Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.3 | +7.3 | +7.3 | +7.3 |
|---|
Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
|
H298 (kcal/mol) = -69.09
S298 (cal/mol*K) = -8.31
G298 (kcal/mol) = -66.61
|
| ! Library reaction: Unclassified
CH3+CH3CCH2=CH4+pC3H4 1.000000e+11 0.000 0.000
|
! Library reaction: Unclassified
CH3(18)+C3H5(201)=CH4(1)+C#CC(199) 2.000000e+13 0.000 0.000
|
|
|
|
SIMILAR KINETICS WERE FOUND FOR THIS REACTION.
|
| 350. |
Unclassified |
747. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.5 | +6.5 | +6.5 | +6.5 |
|---|
Arrhenius(A=(3.34e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.1 | +6.1 | +6.1 | +6.1 |
|---|
Arrhenius(A=(1.27916e+12,'cm^3/(mol*s)'), n=-0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
|
H298 (kcal/mol) = -71.87
S298 (cal/mol*K) = -2.08
G298 (kcal/mol) = -71.25
|
| ! Library reaction: Unclassified
CH3CHCH+H=H2+pC3H4 3.340000e+12 0.000 0.000
|
! Library reaction: Unclassified
H(6)+C3H5(167)=H2(9)+C#CC(199) 1.279160e+12 -0.000 0.000
|
|
|
|
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
|
| 356. |
Unclassified |
743. |
Unclassified |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.0 | +5.0 | +5.0 | +5.0 |
|---|
Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.3 | +6.4 | +6.4 | +6.4 |
|---|
Arrhenius(A=(3e+12,'cm^3/(mol*s)'), n=-0, Ea=(0.43,'kcal/mol'), T0=(1,'K')) |
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
|
H298 (kcal/mol) = -72.64
S298 (cal/mol*K) = -7.78
G298 (kcal/mol) = -70.32
|
| ! Library reaction: Unclassified
CH3+CH3CHCH=CH4+pC3H4 1.000000e+11 0.000 0.000
|
! Library reaction: Unclassified
CH3(18)+C3H5(167)=CH4(1)+C#CC(199) 3.000000e+12 -0.000 0.430
|
|
|
|
DIFFERENT KINETICS WERE FOUND FOR THIS REACTION.
|
| 803. |
Unclassified |
223. |
Unclassified |
|
* Reaction was found in reverse
Fitted Reverse Kinetics:
Pressure dependent
Original Kinetics:
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +3.9 | +6.7 | +7.1 | +6.9 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +4.9 | +7.7 | +8.1 | +7.9 |
|---|
ThirdBody(arrheniusLow=Arrhenius(A=(5.35e+37,'cm^3/(mol*s)'), n=-6.96, Ea=(23.8,'kcal/mol'), T0=(1,'K')), efficiencies={}) |
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +0.4 | +2.0 | +2.3 | +2.4 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +1.3 | +3.0 | +3.3 | +3.4 |
|---|
Chebyshev(coeffs=[[6.568,1.952,-0.03275,-0.01733],[2.059,0.01945,0.01314,0.006938],[-0.02979,0.01695,0.01136,0.00591],[-0.122,0.01058,0.007068,0.003657],[-0.0497,0.0003816,0.0003098,0.0002117],[-0.001836,-0.003325,-0.002162,-0.001063]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00
|
H298 (kcal/mol) = -11.71
S298 (cal/mol*K) = -33.51
G298 (kcal/mol) = -1.73
|
| ! Library reaction: Unclassified
CH3CH2O+M=CH2O+CH3+M 5.350e+37 -6.960 23.800
|
! Library reaction: Unclassified
CH2O(19)+CH3(18)(+M)=C2H5O(49)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ 6.568e+00 1.952e+00 -3.275e-02 -1.733e-02 /
CHEB/ 2.059e+00 1.945e-02 1.314e-02 6.938e-03 /
CHEB/ -2.979e-02 1.695e-02 1.136e-02 5.910e-03 /
CHEB/ -1.220e-01 1.058e-02 7.068e-03 3.657e-03 /
CHEB/ -4.970e-02 3.816e-04 3.098e-04 2.117e-04 /
CHEB/ -1.836e-03 -3.325e-03 -2.162e-03 -1.063e-03 /
|
|
|
Model 1: Unique Reactions (587)
| Index | Reaction | Family |
| 6. |
+ +  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +3.3 | +3.2 | +3.0 | +3.0 |
|---|
Arrhenius(A=(9e+16,'cm^6/(mol^2*s)'), n=-0.6, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -104.20
S298 (cal/mol*K) = -23.60
G298 (kcal/mol) = -97.17 |
|
|
! Library reaction: Unclassified
H+H+H2=H2+H2 9.000000e+16 -0.600 0.000
|
| 7. |
+ +  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.4 | +4.0 | +3.8 | +3.6 |
|---|
Arrhenius(A=(5.624e+19,'cm^6/(mol^2*s)'), n=-1.25, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -104.20
S298 (cal/mol*K) = -23.60
G298 (kcal/mol) = -97.17 |
|
|
! Library reaction: Unclassified
H+H+H2O=H2+H2O 5.624000e+19 -1.250 0.000
|
| 8. |
+ +  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +3.3 | +2.7 | +2.4 | +2.1 |
|---|
Arrhenius(A=(5.5e+20,'cm^6/(mol^2*s)'), n=-2, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -104.20
S298 (cal/mol*K) = -23.60
G298 (kcal/mol) = -97.17 |
|
|
! Library reaction: Unclassified
H+H+CO2=H2+CO2 5.500000e+20 -2.000 0.000
|
| 40. |
+  |
⇔ |
+ +  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +1.9 | +5.3 | +6.4 | +6.9 |
|---|
Arrhenius(A=(1.122e+18,'cm^3/(mol*s)'), n=-1, Ea=(17,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 15.65
S298 (cal/mol*K) = 21.04
G298 (kcal/mol) = 9.38 |
|
|
! Library reaction: Unclassified
HCO+H2O=CO+H+H2O 1.122000e+18 -1.000 17.000
|
| 43. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.7 | +7.7 | +7.7 | +7.7 |
|---|
Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -154.58
S298 (cal/mol*K) = -7.04
G298 (kcal/mol) = -152.48 |
|
|
! Library reaction: Unclassified
C+OH=CO+H 5.000000e+13 0.000 0.000
|
| 44. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.5 | +7.6 | +7.7 | +7.7 |
|---|
Arrhenius(A=(5.8e+13,'cm^3/(mol*s)'), n=0, Ea=(0.576,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -138.15
S298 (cal/mol*K) = -1.08
G298 (kcal/mol) = -137.83 |
|
|
! Library reaction: Unclassified
C+O2=CO+O 5.800000e+13 0.000 0.576
|
| 45. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +8.0 | +8.0 | +8.0 | +8.0 |
|---|
Arrhenius(A=(1.1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -23.58
S298 (cal/mol*K) = -2.14
G298 (kcal/mol) = -22.94 |
|
|
! Library reaction: Unclassified
CH+H=C+H2 1.100000e+14 0.000 0.000
|
| 55. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.9 | +7.9 | +7.9 | +7.9 |
|---|
Arrhenius(A=(8e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -91.18
S298 (cal/mol*K) = -3.93
G298 (kcal/mol) = -90.01 |
|
|
! Library reaction: Unclassified
CH2+O=H+HCO 8.000000e+13 0.000 0.000
|
| 62. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.7 | +7.7 | +7.7 | +7.7 |
|---|
Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -77.63
S298 (cal/mol*K) = -5.85
G298 (kcal/mol) = -75.89 |
|
|
! Library reaction: Unclassified
C+CH2=C2H+H 5.000000e+13 0.000 0.000
|
| 65. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.5 | +7.5 | +7.5 | +7.5 |
|---|
Arrhenius(A=(3.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -133.00
S298 (cal/mol*K) = -13.68
G298 (kcal/mol) = -128.92 |
|
|
! Library reaction: Unclassified
CH2+CH2=C2H2+H2 3.200000e+13 0.000 0.000
|
| 67. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.7 | +6.8 | +6.9 | +6.9 |
|---|
Arrhenius(A=(9e+12,'cm^3/(mol*s)'), n=0, Ea=(0.6,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
AR+CH2*=AR+CH2 9.000000e+12 0.000 0.600
|
| 69. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.2 | +7.2 | +7.2 | +7.2 |
|---|
Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -188.72
S298 (cal/mol*K) = -5.24
G298 (kcal/mol) = -187.15 |
|
|
! Library reaction: Unclassified
CH2*+O=CO+H2 1.500000e+13 0.000 0.000
|
| 70. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.2 | +7.2 | +7.2 | +7.2 |
|---|
Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -100.16
S298 (cal/mol*K) = -2.68
G298 (kcal/mol) = -99.36 |
|
|
! Library reaction: Unclassified
CH2*+O=H+HCO 1.500000e+13 0.000 0.000
|
| 73. |
+  |
⇔ |
+ +  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.4 | +7.4 | +7.4 | +7.4 |
|---|
Arrhenius(A=(2.8e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -68.09
S298 (cal/mol*K) = 24.31
G298 (kcal/mol) = -75.33 |
|
|
! Library reaction: Unclassified
CH2*+O2=CO+H+OH 2.800000e+13 0.000 0.000
|
| 74. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.1 | +7.1 | +7.1 | +7.1 |
|---|
Arrhenius(A=(1.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -186.96
S298 (cal/mol*K) = -1.88
G298 (kcal/mol) = -186.40 |
|
|
! Library reaction: Unclassified
CH2*+O2=CO+H2O 1.200000e+13 0.000 0.000
|
| 98. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.7 | +7.7 | +7.7 | +7.7 |
|---|
Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -99.76
S298 (cal/mol*K) = -8.72
G298 (kcal/mol) = -97.16 |
|
|
! Library reaction: Unclassified
C+CH3=C2H2+H 5.000000e+13 0.000 0.000
|
| 106. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.7 | +7.7 | +7.7 | +7.7 |
|---|
Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH3+HCCO=C2H4+CO 5.000000e+13 0.000 0.000
|
| 143. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.7 | +7.7 | +7.7 | +7.7 |
|---|
Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -5.31
S298 (cal/mol*K) = 7.74
G298 (kcal/mol) = -7.62 |
|
|
! Library reaction: Unclassified
C2O+H=CH+CO 5.000000e+13 0.000 0.000
|
| 144. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.7 | +7.7 | +7.7 | +7.7 |
|---|
Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -181.95
S298 (cal/mol*K) = 0.15
G298 (kcal/mol) = -181.99 |
|
|
! Library reaction: Unclassified
C2O+O=CO+CO 5.000000e+13 0.000 0.000
|
| 145. |
+  |
⇔ |
+ +  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.3 | +7.3 | +7.3 | +7.3 |
|---|
Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -79.26
S298 (cal/mol*K) = 22.16
G298 (kcal/mol) = -85.87 |
|
|
! Library reaction: Unclassified
C2O+OH=CO+CO+H 2.000000e+13 0.000 0.000
|
| 146. |
+  |
⇔ |
+ +  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.3 | +7.3 | +7.3 | +7.3 |
|---|
Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -62.84
S298 (cal/mol*K) = 28.11
G298 (kcal/mol) = -71.22 |
|
|
! Library reaction: Unclassified
C2O+O2=CO+CO+O 2.000000e+13 0.000 0.000
|
| 153. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.5 | +7.5 | +7.5 | +7.5 |
|---|
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
HCCO+OH=C2O+H2O 3.000000e+13 0.000 0.000
|
| 160. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +0.0 | +3.7 | +5.0 | +5.8 |
|---|
Arrhenius(A=(504000,'cm^3/(mol*s)'), n=2.3, Ea=(13.5,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2H2+OH=H+HCCOH 5.040000e+05 2.300 13.500
|
| 163. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +3.8 | +5.7 | +6.5 | +6.9 |
|---|
Arrhenius(A=(1e+07,'cm^3/(mol*s)'), n=2, Ea=(6,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -19.36
S298 (cal/mol*K) = 1.51
G298 (kcal/mol) = -19.81 |
|
|
! Library reaction: Unclassified
C2H2+HCO=C2H3+CO 1.000000e+07 2.000 6.000
|
| 164. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.2 | +5.6 | +6.1 | +6.4 |
|---|
Arrhenius(A=(1.2e+13,'cm^3/(mol*s)'), n=0, Ea=(6.62,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -13.51
S298 (cal/mol*K) = -5.73
G298 (kcal/mol) = -11.81 |
|
|
! Library reaction: Unclassified
C2H2+CH2=C3H3+H 1.200000e+13 0.000 6.620
|
| 166. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +8.0 | +8.0 | +8.0 | +8.0 |
|---|
Arrhenius(A=(9.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2H+C2H2=C4H2+H 9.600000e+13 0.000 0.000
|
| 167. |
+  |
⇔ |
 |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +6.8 | +5.6 | +4.7 | +4.1 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +7.3 | +6.6 | +5.7 | +5.1 |
|---|
Troe(arrheniusHigh=Arrhenius(A=(8.3e+10,'cm^3/(mol*s)'), n=0.899, Ea=(-0.363,'kcal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.24e+31,'cm^6/(mol^2*s)'), n=-4.718, Ea=(1.871,'kcal/mol'), T0=(1,'K')), alpha=1, T3=(100,'K'), T1=(5610,'K'), T2=(13400,'K'), efficiencies={Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="C#C"): 2.5, Molecule(smiles="C=C"): 2.5, Molecule(smiles="CC"): 3.0, Molecule(smiles="C"): 2.0}) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2H+C2H2(+M)=nC4H3(+M) 8.300e+10 0.899 -0.363
LOW/ 1.240e+31 -4.718 1.871 /
TROE/ 1.000e+00 100 5.61e+03 1.34e+04 /
|
| 168. |
+  |
⇔ |
 |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +6.8 | +5.6 | +4.7 | +4.1 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +7.3 | +6.6 | +5.7 | +5.1 |
|---|
Troe(arrheniusHigh=Arrhenius(A=(8.3e+10,'cm^3/(mol*s)'), n=0.899, Ea=(-0.363,'kcal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.24e+31,'cm^6/(mol^2*s)'), n=-4.718, Ea=(1.871,'kcal/mol'), T0=(1,'K')), alpha=1, T3=(100,'K'), T1=(5610,'K'), T2=(13400,'K'), efficiencies={Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="C#C"): 2.5, Molecule(smiles="C=C"): 2.5, Molecule(smiles="CC"): 3.0, Molecule(smiles="C"): 2.0}) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2H+C2H2(+M)=iC4H3(+M) 8.300e+10 0.899 -0.363
LOW/ 1.240e+31 -4.718 1.871 /
TROE/ 1.000e+00 100 5.61e+03 1.34e+04 /
|
| 169. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +3.7 | +4.3 | +4.6 | +4.7 |
|---|
Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(3,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2H2+HCCO=C3H3+CO 1.000000e+11 0.000 3.000
|
| 178. |
+  |
⇔ |
 |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +6.1 | +6.2 | +6.0 | +5.5 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +6.1 | +6.2 | +6.2 | +6.0 |
|---|
Troe(arrheniusHigh=Arrhenius(A=(350000,'cm^3/(mol*s)'), n=2.055, Ea=(-2.4,'kcal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.4e+60,'cm^6/(mol^2*s)'), n=-12.599, Ea=(7.417,'kcal/mol'), T0=(1,'K')), alpha=0.98, T3=(56,'K'), T1=(580,'K'), T2=(4160,'K'), efficiencies={Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="C#C"): 3.0, Molecule(smiles="C=C"): 3.0, Molecule(smiles="CC"): 3.0, Molecule(smiles="C"): 2.0}) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2H2+H2CC(+M)=C4H4(+M) 3.500e+05 2.055 -2.400
LOW/ 1.400e+60 -12.599 7.417 /
TROE/ 9.800e-01 56 580 4.16e+03 /
|
| 179. |
+  |
⇔ |
 |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.0 | +6.0 | +6.0 | +6.0 |
|---|
Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2H4+H2CC=C4H6 1.000000e+12 0.000 0.000
|
| 180. |
+  |
⇔ |
 |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +4.4 | +5.0 | +4.4 | +3.8 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +4.6 | +5.8 | +5.4 | +4.8 |
|---|
Troe(arrheniusHigh=Arrhenius(A=(3.3e+14,'cm^3/(mol*s)'), n=-0.06, Ea=(8.5,'kcal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.8e+41,'cm^6/(mol^2*s)'), n=-7.64, Ea=(11.9,'kcal/mol'), T0=(1,'K')), alpha=0.337, T3=(1710,'K'), T1=(3200,'K'), T2=(4130,'K'), efficiencies={Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[Ar]"): 0.7, Molecule(smiles="C#C"): 3.0, Molecule(smiles="C=C"): 3.0, Molecule(smiles="CC"): 3.0, Molecule(smiles="C"): 2.0}) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH2CO+H(+M)=CH2CHO(+M) 3.300e+14 -0.060 8.500
LOW/ 3.800e+41 -7.640 11.900 /
TROE/ 3.370e-01 1.71e+03 3.2e+03 4.13e+03 /
|
| 186. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.0 | +7.0 | +7.0 | +7.0 |
|---|
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
H+HCCOH=CH2CO+H 1.000000e+13 0.000 0.000
|
| 191. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.7 | +7.7 | +7.7 | +7.7 |
|---|
Arrhenius(A=(4.8e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -122.50
S298 (cal/mol*K) = -0.79
G298 (kcal/mol) = -122.27 |
|
|
! Library reaction: Unclassified
C2H3+O=CH3+CO 4.800000e+13 0.000 0.000
|
| 194. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.7 | +5.8 | +5.9 | +5.9 |
|---|
Arrhenius(A=(8.803e+10,'cm^3/(mol*s)'), n=0.29, Ea=(0.011,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2H3+O2=CH2CHO+O 8.803000e+10 0.290 0.011
|
| 196. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.0 | +7.0 | +7.0 | +7.0 |
|---|
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2H3+HO2=CH2CHO+OH 1.000000e+13 0.000 0.000
|
| 199. |
+  |
⇔ |
 |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.3 | +7.3 | +7.3 | +7.3 |
|---|
Arrhenius(A=(1.8e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2H3+HCO=C2H3CHO 1.800000e+13 0.000 0.000
|
| 201. |
+  |
⇔ |
 |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +7.4 | +7.4 | +7.1 | +6.4 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +7.4 | +7.4 | +7.3 | +6.9 |
|---|
Troe(arrheniusHigh=Arrhenius(A=(2.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(4.27e+58,'cm^6/(mol^2*s)'), n=-11.94, Ea=(9.77,'kcal/mol'), T0=(1,'K')), alpha=0.175, T3=(1340,'K'), T1=(60000,'K'), T2=(10100,'K'), efficiencies={Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[Ar]"): 0.7, Molecule(smiles="C=C"): 3.0, Molecule(smiles="CC"): 3.0, Molecule(smiles="C"): 2.0}) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2H3+CH3(+M)=C3H6(+M) 2.500e+13 0.000 0.000
LOW/ 4.270e+58 -11.940 9.770 /
TROE/ 1.750e-01 1.34e+03 6e+04 1.01e+04 /
|
| 202. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +2.4 | +5.6 | +6.5 | +6.8 |
|---|
Arrhenius(A=(1.5e+24,'cm^3/(mol*s)'), n=-2.83, Ea=(18.618,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2H3+CH3=H+aC3H5 1.500000e+24 -2.830 18.618
|
| 203. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +3.1 | +4.9 | +5.4 | +5.6 |
|---|
Arrhenius(A=(2e+18,'cm^3/(mol*s)'), n=-1.68, Ea=(10.6,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2H2+C2H3=C4H4+H 2.000000e+18 -1.680 10.600
|
| 204. |
+  |
⇔ |
 |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.1 | +4.1 | +3.4 | +2.7 |
|---|
Arrhenius(A=(9.3e+38,'cm^3/(mol*s)'), n=-8.76, Ea=(12,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2H2+C2H3=nC4H5 9.300000e+38 -8.760 12.000
|
| 205. |
+  |
⇔ |
 |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +2.4 | +3.2 | +2.6 | +1.9 |
|---|
Arrhenius(A=(1.6e+46,'cm^3/(mol*s)'), n=-10.98, Ea=(18.6,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2H2+C2H3=iC4H5 1.600000e+46 -10.980 18.600
|
| 206. |
+  |
⇔ |
 |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.9 | +6.9 | +6.3 | +5.6 |
|---|
Arrhenius(A=(1.5e+42,'cm^3/(mol*s)'), n=-8.84, Ea=(12.483,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2H3+C2H3=C4H6 1.500000e+42 -8.840 12.483
|
| 207. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +3.5 | +5.8 | +6.3 | +6.5 |
|---|
Arrhenius(A=(1.2e+22,'cm^3/(mol*s)'), n=-2.44, Ea=(13.654,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2H3+C2H3=H+iC4H5 1.200000e+22 -2.440 13.654
|
| 208. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +2.2 | +4.9 | +5.7 | +6.0 |
|---|
Arrhenius(A=(2.4e+20,'cm^3/(mol*s)'), n=-2.04, Ea=(15.361,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2H3+C2H3=H+nC4H5 2.400000e+20 -2.040 15.361
|
| 210. |
 |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -3.3 | +4.2 | +6.0 | +6.6 |
|---|
Arrhenius(A=(7.8e+41,'s^-1'), n=-9.147, Ea=(46.9,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH2CHO=CH3+CO 7.800000e+41 -9.147 46.900
|
| 211. |
+  |
⇔ |
 |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +7.2 | +5.9 | +4.7 | +3.9 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +7.8 | +6.8 | +5.7 | +4.9 |
|---|
Troe(arrheniusHigh=Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(5.2e+39,'cm^6/(mol^2*s)'), n=-7.297, Ea=(4.7,'kcal/mol'), T0=(1,'K')), alpha=0.55, T3=(8900,'K'), T1=(4350,'K'), T2=(7240,'K'), efficiencies={Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="C#C"): 3.0, Molecule(smiles="C=C"): 3.0, Molecule(smiles="CC"): 3.0, Molecule(smiles="C"): 2.0}) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH2CHO+H(+M)=CH3CHO(+M) 1.000e+14 0.000 0.000
LOW/ 5.200e+39 -7.297 4.700 /
TROE/ 5.500e-01 8.9e+03 4.35e+03 7.24e+03 /
|
| 212. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.7 | +6.7 | +6.7 | +6.7 |
|---|
Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH2CHO+H=CH3CO+H 5.000000e+12 0.000 0.000
|
| 213. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +8.0 | +8.0 | +8.0 | +8.0 |
|---|
Arrhenius(A=(9e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH2CHO+H=CH3+HCO 9.000000e+13 0.000 0.000
|
| 214. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.6 | +6.4 | +6.7 | +6.9 |
|---|
Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(4,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH2CHO+H=CH2CO+H2 2.000000e+13 0.000 4.000
|
| 215. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.6 | +6.4 | +6.7 | +6.9 |
|---|
Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(4,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH2CHO+O=CH2CO+OH 2.000000e+13 0.000 4.000
|
| 216. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.1 | +6.6 | +6.7 | +6.8 |
|---|
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(2,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH2CHO+OH=CH2CO+H2O 1.000000e+13 0.000 2.000
|
| 217. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.1 | +5.1 | +5.1 | +5.1 |
|---|
Arrhenius(A=(1.4e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH2CHO+O2=CH2CO+HO2 1.400000e+11 0.000 0.000
|
| 218. |
+  |
⇔ |
+ +  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.3 | +4.3 | +4.3 | +4.3 |
|---|
Arrhenius(A=(1.8e+10,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH2CHO+O2=CH2O+CO+OH 1.800000e+10 0.000 0.000
|
| 220. |
+  |
⇔ |
 |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +7.8 | +6.7 | +5.4 | +4.4 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +7.9 | +7.4 | +6.4 | +5.4 |
|---|
Troe(arrheniusHigh=Arrhenius(A=(9.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.85e+44,'cm^6/(mol^2*s)'), n=-8.569, Ea=(5.5,'kcal/mol'), T0=(1,'K')), alpha=1, T3=(2900,'K'), T1=(2900,'K'), T2=(5130,'K'), efficiencies={Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="C#C"): 3.0, Molecule(smiles="C=C"): 3.0, Molecule(smiles="CC"): 3.0, Molecule(smiles="C"): 2.0}) |
|
H298 (kcal/mol) = -89.43
S298 (cal/mol*K) = -28.25
G298 (kcal/mol) = -81.01 |
|
|
! Library reaction: Unclassified
CH3CO+H(+M)=CH3CHO(+M) 9.600e+13 0.000 0.000
LOW/ 3.850e+44 -8.569 5.500 /
TROE/ 1.000e+00 2.9e+03 2.9e+03 5.13e+03 /
|
| 227. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +1.7 | +3.5 | +4.1 | +4.4 |
|---|
Arrhenius(A=(1.8e+11,'cm^3/(mol*s)'), n=0, Ea=(8.226,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -1.85
S298 (cal/mol*K) = -2.13
G298 (kcal/mol) = -1.22 |
|
|
! Library reaction: Unclassified
CH3CO+H2O2=CH3CHO+HO2 1.800000e+11 0.000 8.226
|
| 228. |
+  |
⇔ |
 |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +7.2 | +6.7 | +5.7 | +4.7 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +7.2 | +7.0 | +6.4 | +5.6 |
|---|
Troe(arrheniusHigh=Arrhenius(A=(1.8e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.2e+48,'cm^6/(mol^2*s)'), n=-9.588, Ea=(5.1,'kcal/mol'), T0=(1,'K')), alpha=0.6173, T3=(13.1,'K'), T1=(2080,'K'), T2=(5090,'K'), efficiencies={Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="C#C"): 3.0, Molecule(smiles="C=C"): 3.0, Molecule(smiles="CC"): 3.0, Molecule(smiles="C"): 2.0}) |
|
H298 (kcal/mol) = -84.87
S298 (cal/mol*K) = -36.90
G298 (kcal/mol) = -73.87 |
|
|
! Library reaction: Unclassified
CH3+HCO(+M)=CH3CHO(+M) 1.800e+13 0.000 0.000
LOW/ 2.200e+48 -9.588 5.100 /
TROE/ 6.173e-01 13.1 2.08e+03 5.09e+03 /
|
| 229. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.7 | +6.6 | +6.9 | +7.2 |
|---|
Arrhenius(A=(4.1e+09,'cm^3/(mol*s)'), n=1.16, Ea=(2.4,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -14.77
S298 (cal/mol*K) = 4.65
G298 (kcal/mol) = -16.16 |
|
|
! Library reaction: Unclassified
CH3CHO+H=CH3CO+H2 4.100000e+09 1.160 2.400
|
| 230. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.7 | +4.7 | +4.7 | +4.7 |
|---|
Arrhenius(A=(5e+10,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -20.17
S298 (cal/mol*K) = 7.66
G298 (kcal/mol) = -22.46 |
|
|
! Library reaction: Unclassified
CH3CHO+H=CH4+HCO 5.000000e+10 0.000 0.000
|
| 231. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.0 | +6.4 | +6.5 | +6.6 |
|---|
Arrhenius(A=(5.8e+12,'cm^3/(mol*s)'), n=0, Ea=(1.8,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -13.25
S298 (cal/mol*K) = 6.25
G298 (kcal/mol) = -15.11 |
|
|
! Library reaction: Unclassified
CH3CHO+O=CH3CO+OH 5.800000e+12 0.000 1.800
|
| 232. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.8 | +6.8 | +6.9 | +6.9 |
|---|
Arrhenius(A=(2.35e+10,'cm^3/(mol*s)'), n=0.73, Ea=(-1.11,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -29.44
S298 (cal/mol*K) = 2.06
G298 (kcal/mol) = -30.05 |
|
|
! Library reaction: Unclassified
CH3CHO+OH=CH3CO+H2O 2.350000e+10 0.730 -1.110
|
| 233. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +2.3 | +4.6 | +5.7 | +6.5 |
|---|
Arrhenius(A=(2e-06,'cm^3/(mol*s)'), n=5.6, Ea=(2.46,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -15.61
S298 (cal/mol*K) = -0.99
G298 (kcal/mol) = -15.31 |
|
|
! Library reaction: Unclassified
CH3+CH3CHO=CH3CO+CH4 2.000000e-06 5.600 2.460
|
| 234. |
+  |
⇔ |
+ +  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +2.4 | +4.6 | +5.4 | +5.8 |
|---|
Arrhenius(A=(8e+12,'cm^3/(mol*s)'), n=0, Ea=(10.4,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -4.53
S298 (cal/mol*K) = 28.70
G298 (kcal/mol) = -13.08 |
|
|
! Library reaction: Unclassified
CH3CHO+HCO=CH4+CO+HCO 8.000000e+12 0.000 10.400
|
| 235. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -9.6 | -1.1 | +1.8 | +3.2 |
|---|
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(39.1,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 40.33
S298 (cal/mol*K) = 6.56
G298 (kcal/mol) = 38.37 |
|
|
! Library reaction: Unclassified
CH3CHO+O2=CH3CO+HO2 3.000000e+13 0.000 39.100
|
| 236. |
 |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -11.4 | +1.1 | +5.2 | +7.3 |
|---|
Arrhenius(A=(3.63e+13,'s^-1'), n=0, Ea=(57.2,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH2OCH2=CH3+HCO 3.630000e+13 0.000 57.200
|
| 237. |
 |
⇔ |
 |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -11.1 | +1.4 | +5.5 | +7.6 |
|---|
Arrhenius(A=(7.26e+13,'s^-1'), n=0, Ea=(57.2,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH2OCH2=CH3CHO 7.260000e+13 0.000 57.200
|
| 238. |
 |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -11.9 | +0.6 | +4.7 | +6.8 |
|---|
Arrhenius(A=(1.21e+13,'s^-1'), n=0, Ea=(57.2,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH2OCH2=CH4+CO 1.210000e+13 0.000 57.200
|
| 239. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +3.7 | +5.5 | +6.1 | +6.4 |
|---|
Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(8.3,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH2OCH2+H=CH2OCH+H2 2.000000e+13 0.000 8.300
|
| 240. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +1.5 | +2.6 | +3.0 | +3.2 |
|---|
Arrhenius(A=(5e+09,'cm^3/(mol*s)'), n=0, Ea=(5,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH2OCH2+H=C2H3+H2O 5.000000e+09 0.000 5.000
|
| 241. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +2.8 | +3.9 | +4.2 | +4.4 |
|---|
Arrhenius(A=(9.51e+10,'cm^3/(mol*s)'), n=0, Ea=(5,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH2OCH2+H=C2H4+OH 9.510000e+10 0.000 5.000
|
| 242. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.0 | +5.1 | +5.5 | +5.7 |
|---|
Arrhenius(A=(1.91e+12,'cm^3/(mol*s)'), n=0, Ea=(5.25,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH2OCH2+O=CH2OCH+OH 1.910000e+12 0.000 5.250
|
| 243. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.7 | +6.5 | +6.7 | +6.9 |
|---|
Arrhenius(A=(1.78e+13,'cm^3/(mol*s)'), n=0, Ea=(3.61,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH2OCH2+OH=CH2OCH+H2O 1.780000e+13 0.000 3.610
|
| 244. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +0.9 | +3.4 | +4.3 | +4.7 |
|---|
Arrhenius(A=(1.07e+12,'cm^3/(mol*s)'), n=0, Ea=(11.83,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH2OCH2+CH3=CH2OCH+CH4 1.070000e+12 0.000 11.830
|
| 245. |
 |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +4.6 | +7.0 | +7.7 | +8.0 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +5.6 | +8.0 | +8.7 | +9.0 |
|---|
ThirdBody(arrheniusLow=Arrhenius(A=(3.16e+14,'cm^3/(mol*s)'), n=0, Ea=(12,'kcal/mol'), T0=(1,'K')), efficiencies={}) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH2OCH+M=CH3+CO+M 3.160e+14 0.000 12.000
|
| 246. |
 |
⇔ |
 |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +5.1 | +4.8 | +4.6 | +4.5 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +6.1 | +5.8 | +5.6 | +5.5 |
|---|
ThirdBody(arrheniusLow=Arrhenius(A=(5e+09,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')), efficiencies={}) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH2OCH+M=CH2CHO+M 5.000e+09 0.000 0.000
|
| 247. |
 |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +5.4 | +6.8 | +7.2 | +7.4 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +6.4 | +7.8 | +8.2 | +8.4 |
|---|
ThirdBody(arrheniusLow=Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(8,'kcal/mol'), T0=(1,'K')), efficiencies={}) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH2OCH+M=CH2CO+H+M 3.000e+13 0.000 8.000
|
| 255. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +2.9 | +5.3 | +6.2 | +6.7 |
|---|
Arrhenius(A=(1e+07,'cm^3/(mol*s)'), n=2, Ea=(8,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -20.64
S298 (cal/mol*K) = 0.27
G298 (kcal/mol) = -20.72 |
|
|
! Library reaction: Unclassified
C2H4+HCO=C2H5+CO 1.000000e+07 2.000 8.000
|
| 256. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.5 | +7.5 | +7.5 | +7.5 |
|---|
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -57.58
S298 (cal/mol*K) = -10.57
G298 (kcal/mol) = -54.43 |
|
|
! Library reaction: Unclassified
C2H4+CH=H+aC3H4 3.000000e+13 0.000 0.000
|
| 257. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.5 | +7.5 | +7.5 | +7.5 |
|---|
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -58.89
S298 (cal/mol*K) = -9.40
G298 (kcal/mol) = -56.09 |
|
|
! Library reaction: Unclassified
C2H4+CH=H+pC3H4 3.000000e+13 0.000 0.000
|
| 258. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.7 | +6.0 | +6.4 | +6.6 |
|---|
Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(6,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2H4+CH2=H+aC3H5 2.000000e+13 0.000 6.000
|
| 259. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.7 | +7.7 | +7.7 | +7.7 |
|---|
Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -33.99
S298 (cal/mol*K) = -0.28
G298 (kcal/mol) = -33.91 |
|
|
! Library reaction: Unclassified
C2H4+CH2*=CH4+H2CC 5.000000e+13 0.000 0.000
|
| 260. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.7 | +7.7 | +7.7 | +7.7 |
|---|
Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2H4+CH2*=H+aC3H5 5.000000e+13 0.000 0.000
|
| 263. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.1 | +7.1 | +7.1 | +7.1 |
|---|
Arrhenius(A=(1.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2H+C2H4=C4H4+H 1.200000e+13 0.000 0.000
|
| 265. |
+  |
⇔ |
 |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +3.8 | +4.4 | +3.9 | +3.4 |
|---|
Arrhenius(A=(7.93e+38,'cm^3/(mol*s)'), n=-8.47, Ea=(14.22,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2H3+C2H4=C4H7 7.930000e+38 -8.470 14.220
|
| 266. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -1.0 | +2.7 | +4.0 | +4.6 |
|---|
Arrhenius(A=(2.82e+12,'cm^3/(mol*s)'), n=0, Ea=(17.1,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2H4+HO2=CH2OCH2+OH 2.820000e+12 0.000 17.100
|
| 270. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.9 | +7.9 | +7.9 | +7.9 |
|---|
Arrhenius(A=(8.02e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -75.53
S298 (cal/mol*K) = -7.05
G298 (kcal/mol) = -73.43 |
|
|
! Library reaction: Unclassified
C2H5+O=CH3CHO+H 8.020000e+13 0.000 0.000
|
| 274. |
+  |
⇔ |
+ +  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.4 | +7.4 | +7.4 | +7.4 |
|---|
Arrhenius(A=(2.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -13.23
S298 (cal/mol*K) = 28.74
G298 (kcal/mol) = -21.79 |
|
|
! Library reaction: Unclassified
C2H5+HO2=CH2O+CH3+OH 2.400000e+13 0.000 0.000
|
| 276. |
+  |
⇔ |
 |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +7.3 | +7.1 | +6.4 | +5.4 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +7.3 | +7.2 | +6.8 | +6.1 |
|---|
Troe(arrheniusHigh=Arrhenius(A=(4.9e+14,'cm^3/(mol*s)'), n=-0.5, Ea=(0,'kcal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(6.8e+61,'cm^6/(mol^2*s)'), n=-13.42, Ea=(6,'kcal/mol'), T0=(1,'K')), alpha=1, T3=(1000,'K'), T1=(1430,'K'), T2=(5330,'K'), efficiencies={Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[Ar]"): 0.7, Molecule(smiles="CC"): 3.0, Molecule(smiles="C"): 2.0}) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2H5+CH3(+M)=C3H8(+M) 4.900e+14 -0.500 0.000
LOW/ 6.800e+61 -13.420 6.000 /
TROE/ 1.000e+00 1e+03 1.43e+03 5.33e+03 /
|
| 277. |
+  |
⇔ |
 |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +7.2 | +7.0 | +6.2 | +5.0 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +7.2 | +7.1 | +6.8 | +5.9 |
|---|
Troe(arrheniusHigh=Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.55e+56,'cm^6/(mol^2*s)'), n=-11.79, Ea=(8.985,'kcal/mol'), T0=(1,'K')), alpha=0.198, T3=(2280,'K'), T1=(60000,'K'), T2=(5720,'K'), efficiencies={Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[Ar]"): 0.7, Molecule(smiles="CC"): 3.0, Molecule(smiles="C"): 2.0}) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2H3+C2H5(+M)=C4H81(+M) 1.500e+13 0.000 0.000
LOW/ 1.550e+56 -11.790 8.985 /
TROE/ 1.980e-01 2.28e+03 6e+04 5.72e+03 /
|
| 278. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +3.9 | +6.6 | +7.1 | +7.2 |
|---|
Arrhenius(A=(3.9e+32,'cm^3/(mol*s)'), n=-5.22, Ea=(19.747,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2H3+C2H5=CH3+aC3H5 3.900000e+32 -5.220 19.747
|
| 286. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.3 | +7.3 | +7.3 | +7.3 |
|---|
Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -32.87
S298 (cal/mol*K) = 3.44
G298 (kcal/mol) = -33.90 |
|
|
! Library reaction: Unclassified
C3H3+O=C2H+CH2O 2.000000e+13 0.000 0.000
|
| 287. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +3.2 | +3.9 | +4.1 | +4.2 |
|---|
Arrhenius(A=(3e+10,'cm^3/(mol*s)'), n=0, Ea=(2.868,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -84.51
S298 (cal/mol*K) = 1.06
G298 (kcal/mol) = -84.82 |
|
|
! Library reaction: Unclassified
C3H3+O2=CH2CO+HCO 3.000000e+10 0.000 2.868
|
| 288. |
+  |
⇔ |
+ +  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.9 | +5.9 | +5.9 | +5.9 |
|---|
Arrhenius(A=(8e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -31.50
S298 (cal/mol*K) = 30.95
G298 (kcal/mol) = -40.72 |
|
|
! Library reaction: Unclassified
C3H3+HO2=C2H3+CO+OH 8.000000e+11 0.000 0.000
|
| 293. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.4 | +7.4 | +7.4 | +7.4 |
|---|
Arrhenius(A=(2.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C3H3+HCCO=C4H4+CO 2.500000e+13 0.000 0.000
|
| 294. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.7 | +7.7 | +7.7 | +7.7 |
|---|
Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C3H3+CH=H+iC4H3 5.000000e+13 0.000 0.000
|
| 295. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.7 | +7.7 | +7.7 | +7.7 |
|---|
Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C3H3+CH2=C4H4+H 5.000000e+13 0.000 0.000
|
| 296. |
+  |
⇔ |
 |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +6.2 | +6.1 | +5.8 | +5.2 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +6.2 | +6.2 | +6.1 | +5.7 |
|---|
Troe(arrheniusHigh=Arrhenius(A=(1.5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.6e+57,'cm^6/(mol^2*s)'), n=-11.94, Ea=(9.77,'kcal/mol'), T0=(1,'K')), alpha=0.175, T3=(1340,'K'), T1=(60000,'K'), T2=(9770,'K'), efficiencies={Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[Ar]"): 0.7, Molecule(smiles="CC"): 3.0, Molecule(smiles="C"): 2.0}) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C3H3+CH3(+M)=C4H612(+M) 1.500e+12 0.000 0.000
LOW/ 2.600e+57 -11.940 9.770 /
TROE/ 1.750e-01 1.34e+03 6e+04 9.77e+03 /
|
| 297. |
+  |
⇔ |
 |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -2.3 | +3.2 | +4.0 | +4.0 |
|---|
Arrhenius(A=(6.87e+55,'cm^3/(mol*s)'), n=-12.5, Ea=(42.025,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2H2+C3H3=C5H5 6.870000e+55 -12.500 42.025
|
| 298. |
+  |
→ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.7 | +6.7 | +6.7 | +6.7 |
|---|
Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C3H3+C3H3=>C6H5+H 5.000000e+12 0.000 0.000
|
| 299. |
+  |
→ |
 |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.3 | +6.3 | +6.3 | +6.3 |
|---|
Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C3H3+C3H3=>C6H6 2.000000e+12 0.000 0.000
|
| 300. |
+  |
⇔ |
 |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.3 | +4.7 | +4.6 | +4.5 |
|---|
Arrhenius(A=(653000,'cm^3/(mol*s)'), n=1.28, Ea=(-4.611,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C3H3+C4H4=C6H5CH2 6.530000e+05 1.280 -4.611
|
| 301. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.3 | +4.7 | +4.6 | +4.5 |
|---|
Arrhenius(A=(653000,'cm^3/(mol*s)'), n=1.28, Ea=(-4.611,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C3H3+C4H6=C6H5CH3+H 6.530000e+05 1.280 -4.611
|
| 306. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.7 | +6.5 | +6.9 | +7.1 |
|---|
Arrhenius(A=(2e+07,'cm^3/(mol*s)'), n=1.8, Ea=(1,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -119.05
S298 (cal/mol*K) = 2.99
G298 (kcal/mol) = -119.94 |
|
|
! Library reaction: Unclassified
O+aC3H4=C2H4+CO 2.000000e+07 1.800 1.000
|
| 309. |
+  |
⇔ |
 |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +2.0 | +3.7 | +4.2 | +4.5 |
|---|
Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0, Ea=(7.5,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH3+aC3H4=iC4H7 2.000000e+11 0.000 7.500
|
| 311. |
 |
⇔ |
 |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -13.0 | -0.8 | +2.5 | +3.8 |
|---|
Arrhenius(A=(1.2e+44,'s^-1'), n=-9.92, Ea=(69.25,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
pC3H4=cC3H4 1.200000e+44 -9.920 69.250
|
| 312. |
 |
⇔ |
 |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -16.7 | -1.0 | +3.2 | +4.8 |
|---|
Arrhenius(A=(5.15e+60,'s^-1'), n=-13.93, Ea=(91.117,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 1.31
S298 (cal/mol*K) = -1.16
G298 (kcal/mol) = 1.66 |
|
|
! Library reaction: Unclassified
pC3H4=aC3H4 5.150000e+60 -13.930 91.117
|
| 319. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.9 | +6.4 | +6.5 | +6.6 |
|---|
Arrhenius(A=(7.3e+12,'cm^3/(mol*s)'), n=0, Ea=(2.25,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
O+pC3H4=CH3+HCCO 7.300000e+12 0.000 2.250
|
| 320. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.0 | +6.5 | +6.7 | +6.8 |
|---|
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(2.25,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -117.74
S298 (cal/mol*K) = 1.82
G298 (kcal/mol) = -118.29 |
|
|
! Library reaction: Unclassified
O+pC3H4=C2H4+CO 1.000000e+13 0.000 2.250
|
| 324. |
 |
⇔ |
 |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -4.7 | +3.3 | +5.3 | +6.0 |
|---|
Arrhenius(A=(4.89e+41,'s^-1'), n=-9.17, Ea=(49.594,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
cC3H4=aC3H4 4.890000e+41 -9.170 49.594
|
| 325. |
+  |
⇔ |
 |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +8.3 | +8.3 | +8.1 | +7.5 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +8.3 | +8.3 | +8.2 | +7.9 |
|---|
Troe(arrheniusHigh=Arrhenius(A=(2e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.33e+60,'cm^6/(mol^2*s)'), n=-12, Ea=(5.968,'kcal/mol'), T0=(1,'K')), alpha=0.02, T3=(1100,'K'), T1=(1100,'K'), T2=(6860,'K'), efficiencies={Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[Ar]"): 0.7, Molecule(smiles="CC"): 3.0, Molecule(smiles="C"): 2.0}) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
H+aC3H5(+M)=C3H6(+M) 2.000e+14 0.000 0.000
LOW/ 1.330e+60 -12.000 5.968 /
TROE/ 2.000e-02 1.1e+03 1.1e+03 6.86e+03 /
|
| 327. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.8 | +7.8 | +7.8 | +7.8 |
|---|
Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
O+aC3H5=C2H3CHO+H 6.000000e+13 0.000 0.000
|
| 328. |
+  |
⇔ |
+ +  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -0.5 | +4.6 | +5.8 | +6.3 |
|---|
Arrhenius(A=(4.2e+32,'cm^3/(mol*s)'), n=-5.16, Ea=(30.126,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
OH+aC3H5=C2H3CHO+H+H 4.200000e+32 -5.160 30.126
|
| 331. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -2.4 | +1.6 | +2.9 | +3.5 |
|---|
Arrhenius(A=(1.19e+15,'cm^3/(mol*s)'), n=-1.01, Ea=(20.128,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
O2+aC3H5=CH2O+CH3CO 1.190000e+15 -1.010 20.128
|
| 332. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -3.8 | +1.0 | +2.6 | +3.4 |
|---|
Arrhenius(A=(1.82e+13,'cm^3/(mol*s)'), n=-0.41, Ea=(22.859,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
O2+aC3H5=C2H3CHO+OH 1.820000e+13 -0.410 22.859
|
| 333. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.4 | +6.4 | +6.4 | +6.4 |
|---|
Arrhenius(A=(2.66e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
HO2+aC3H5=C3H6+O2 2.660000e+12 0.000 0.000
|
| 334. |
+  |
⇔ |
+ +  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.8 | +6.8 | +6.8 | +6.8 |
|---|
Arrhenius(A=(6.6e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
HO2+aC3H5=C2H3+CH2O+OH 6.600000e+12 0.000 0.000
|
| 335. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.8 | +7.8 | +7.8 | +7.8 |
|---|
Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
HCO+aC3H5=C3H6+CO 6.000000e+13 0.000 0.000
|
| 336. |
+  |
⇔ |
 |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +7.3 | +7.1 | +6.7 | +6.0 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +7.3 | +7.1 | +6.9 | +6.5 |
|---|
Troe(arrheniusHigh=Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=-0.32, Ea=(-0.262,'kcal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.91e+60,'cm^6/(mol^2*s)'), n=-12.81, Ea=(6.25,'kcal/mol'), T0=(1,'K')), alpha=0.104, T3=(1610,'K'), T1=(60000,'K'), T2=(6120,'K'), efficiencies={Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[Ar]"): 0.7, Molecule(smiles="CC"): 3.0, Molecule(smiles="C"): 2.0}) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH3+aC3H5(+M)=C4H81(+M) 1.000e+14 -0.320 -0.262
LOW/ 3.910e+60 -12.810 6.250 /
TROE/ 1.040e-01 1.61e+03 6e+04 6.12e+03 /
|
| 340. |
+  |
⇔ |
 |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +2.5 | +3.4 | +3.2 | +2.9 |
|---|
Arrhenius(A=(8.38e+30,'cm^3/(mol*s)'), n=-6.242, Ea=(12.824,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2H2+aC3H5=lC5H7 8.380000e+30 -6.242 12.824
|
| 344. |
+  |
⇔ |
+ +  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.7 | +6.7 | +6.7 | +6.7 |
|---|
Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH3CCH2+OH=CH2CO+CH3+H 5.000000e+12 0.000 0.000
|
| 345. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.0 | +5.0 | +5.0 | +5.0 |
|---|
Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH3CCH2+O2=CH2O+CH3CO 1.000000e+11 0.000 0.000
|
| 346. |
+  |
⇔ |
+ +  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.3 | +7.3 | +7.3 | +7.3 |
|---|
Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH3CCH2+HO2=CH2CO+CH3+OH 2.000000e+13 0.000 0.000
|
| 347. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +8.0 | +8.0 | +8.0 | +8.0 |
|---|
Arrhenius(A=(9e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH3CCH2+HCO=C3H6+CO 9.000000e+13 0.000 0.000
|
| 349. |
+  |
⇔ |
 |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.3 | +7.3 | +7.3 | +7.3 |
|---|
Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH3+CH3CCH2=iC4H8 2.000000e+13 0.000 0.000
|
| 351. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.8 | +7.8 | +7.8 | +7.8 |
|---|
Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH3CHCH+O=C2H4+HCO 6.000000e+13 0.000 0.000
|
| 352. |
+  |
⇔ |
+ +  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.7 | +6.7 | +6.7 | +6.7 |
|---|
Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH3CHCH+OH=C2H4+H+HCO 5.000000e+12 0.000 0.000
|
| 353. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.0 | +5.0 | +5.0 | +5.0 |
|---|
Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH3CHCH+O2=CH3CHO+HCO 1.000000e+11 0.000 0.000
|
| 354. |
+  |
⇔ |
+ +  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.3 | +7.3 | +7.3 | +7.3 |
|---|
Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH3CHCH+HO2=C2H4+HCO+OH 2.000000e+13 0.000 0.000
|
| 355. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +8.0 | +8.0 | +8.0 | +8.0 |
|---|
Arrhenius(A=(9e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH3CHCH+HCO=C3H6+CO 9.000000e+13 0.000 0.000
|
| 357. |
+  |
⇔ |
 |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +5.6 | +5.8 | +5.2 | +4.5 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +5.7 | +6.2 | +5.8 | +5.3 |
|---|
Troe(arrheniusHigh=Arrhenius(A=(1.33e+13,'cm^3/(mol*s)'), n=0, Ea=(3.261,'kcal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(6.26e+38,'cm^6/(mol^2*s)'), n=-6.66, Ea=(7,'kcal/mol'), T0=(1,'K')), alpha=1, T3=(1000,'K'), T1=(1310,'K'), T2=(48100,'K'), efficiencies={Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[Ar]"): 0.7, Molecule(smiles="CC"): 3.0, Molecule(smiles="C"): 2.0}) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C3H6+H(+M)=nC3H7(+M) 1.330e+13 0.000 3.261
LOW/ 6.260e+38 -6.660 7.000 /
TROE/ 1.000e+00 1e+03 1.31e+03 4.81e+04 /
|
| 358. |
+  |
⇔ |
 |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +6.4 | +6.5 | +5.9 | +5.2 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +6.4 | +6.7 | +6.4 | +5.9 |
|---|
Troe(arrheniusHigh=Arrhenius(A=(1.33e+13,'cm^3/(mol*s)'), n=0, Ea=(1.56,'kcal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(8.7e+42,'cm^6/(mol^2*s)'), n=-7.5, Ea=(4.722,'kcal/mol'), T0=(1,'K')), alpha=1, T3=(1000,'K'), T1=(645,'K'), T2=(6840,'K'), efficiencies={Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[Ar]"): 0.7, Molecule(smiles="CC"): 3.0, Molecule(smiles="C"): 2.0}) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C3H6+H(+M)=iC3H7(+M) 1.330e+13 0.000 1.560
LOW/ 8.700e+42 -7.500 4.722 /
TROE/ 1.000e+00 1e+03 645 6.84e+03 /
|
| 359. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.6 | +6.3 | +6.7 | +6.8 |
|---|
Arrhenius(A=(8e+21,'cm^3/(mol*s)'), n=-2.39, Ea=(11.18,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C3H6+H=C2H4+CH3 8.000000e+21 -2.390 11.180
|
| 360. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.9 | +6.2 | +6.8 | +7.2 |
|---|
Arrhenius(A=(173000,'cm^3/(mol*s)'), n=2.5, Ea=(2.49,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C3H6+H=H2+aC3H5 1.730000e+05 2.500 2.490
|
| 361. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +2.1 | +5.0 | +6.1 | +6.8 |
|---|
Arrhenius(A=(400000,'cm^3/(mol*s)'), n=2.5, Ea=(9.79,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C3H6+H=CH3CCH2+H2 4.000000e+05 2.500 9.790
|
| 362. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +1.3 | +4.7 | +6.1 | +6.8 |
|---|
Arrhenius(A=(804000,'cm^3/(mol*s)'), n=2.5, Ea=(12.283,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C3H6+H=CH3CHCH+H2 8.040000e+05 2.500 12.283
|
| 363. |
+  |
⇔ |
+ +  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.2 | +6.8 | +7.1 | +7.3 |
|---|
Arrhenius(A=(8e+07,'cm^3/(mol*s)'), n=1.65, Ea=(0.327,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C3H6+O=CH2CO+CH3+H 8.000000e+07 1.650 0.327
|
| 364. |
+  |
⇔ |
+ +  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.9 | +6.5 | +6.8 | +7.0 |
|---|
Arrhenius(A=(4e+07,'cm^3/(mol*s)'), n=1.65, Ea=(0.327,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C3H6+O=C2H3CHO+H+H 4.000000e+07 1.650 0.327
|
| 365. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.4 | +6.7 | +6.9 | +7.1 |
|---|
Arrhenius(A=(3.5e+07,'cm^3/(mol*s)'), n=1.65, Ea=(-0.972,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C3H6+O=C2H5+HCO 3.500000e+07 1.650 -0.972
|
| 366. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.6 | +6.1 | +6.6 | +6.9 |
|---|
Arrhenius(A=(1.8e+11,'cm^3/(mol*s)'), n=0.7, Ea=(5.88,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C3H6+O=OH+aC3H5 1.800000e+11 0.700 5.880
|
| 367. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +3.3 | +5.2 | +5.9 | +6.3 |
|---|
Arrhenius(A=(6e+10,'cm^3/(mol*s)'), n=0.7, Ea=(7.63,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C3H6+O=CH3CCH2+OH 6.000000e+10 0.700 7.630
|
| 368. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +3.1 | +5.2 | +6.0 | +6.4 |
|---|
Arrhenius(A=(1.21e+11,'cm^3/(mol*s)'), n=0.7, Ea=(8.96,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C3H6+O=CH3CHCH+OH 1.210000e+11 0.700 8.960
|
| 369. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.0 | +6.6 | +6.9 | +7.1 |
|---|
Arrhenius(A=(3.1e+06,'cm^3/(mol*s)'), n=2, Ea=(-0.298,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C3H6+OH=H2O+aC3H5 3.100000e+06 2.000 -0.298
|
| 370. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.8 | +5.7 | +6.2 | +6.5 |
|---|
Arrhenius(A=(1.1e+06,'cm^3/(mol*s)'), n=2, Ea=(1.45,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C3H6+OH=CH3CCH2+H2O 1.100000e+06 2.000 1.450
|
| 371. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.5 | +5.7 | +6.3 | +6.6 |
|---|
Arrhenius(A=(2.14e+06,'cm^3/(mol*s)'), n=2, Ea=(2.778,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C3H6+OH=CH3CHCH+H2O 2.140000e+06 2.000 2.778
|
| 372. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -1.1 | +2.7 | +4.2 | +5.0 |
|---|
Arrhenius(A=(9600,'cm^3/(mol*s)'), n=2.6, Ea=(13.91,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C3H6+HO2=H2O2+aC3H5 9.600000e+03 2.600 13.910
|
| 373. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +1.3 | +3.6 | +4.6 | +5.3 |
|---|
Arrhenius(A=(2.2,'cm^3/(mol*s)'), n=3.5, Ea=(5.675,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C3H6+CH3=CH4+aC3H5 2.200000e+00 3.500 5.675
|
| 374. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -1.7 | +1.9 | +3.3 | +4.2 |
|---|
Arrhenius(A=(0.84,'cm^3/(mol*s)'), n=3.5, Ea=(11.66,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C3H6+CH3=CH3CCH2+CH4 8.400000e-01 3.500 11.660
|
| 375. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -2.0 | +1.8 | +3.4 | +4.3 |
|---|
Arrhenius(A=(1.35,'cm^3/(mol*s)'), n=3.5, Ea=(12.848,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C3H6+CH3=CH3CHCH+CH4 1.350000e+00 3.500 12.848
|
| 376. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +3.7 | +4.8 | +5.1 | +5.3 |
|---|
Arrhenius(A=(7.23e+11,'cm^3/(mol*s)'), n=0, Ea=(5,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2H3+C3H6=C4H6+CH3 7.230000e+11 0.000 5.000
|
| 377. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -0.2 | +2.9 | +4.0 | +4.5 |
|---|
Arrhenius(A=(1.09e+12,'cm^3/(mol*s)'), n=0, Ea=(14.2,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C3H6+HO2=CH3CHOCH2+OH 1.090000e+12 0.000 14.200
|
| 378. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +3.7 | +5.1 | +5.6 | +5.9 |
|---|
Arrhenius(A=(1.08e+11,'cm^3/(mol*s)'), n=0.454, Ea=(5.82,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2H3CHO+H=C2H4+HCO 1.080000e+11 0.454 5.820
|
| 379. |
+  |
⇔ |
+ +  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.9 | +6.7 | +7.0 | +7.1 |
|---|
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(3.54,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2H3CHO+O=C2H3+CO+OH 3.000000e+13 0.000 3.540
|
| 380. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.0 | +6.6 | +7.0 | +7.2 |
|---|
Arrhenius(A=(1.9e+07,'cm^3/(mol*s)'), n=1.8, Ea=(0.22,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2H3CHO+O=CH2CO+CH2O 1.900000e+07 1.800 0.220
|
| 381. |
+  |
⇔ |
+ +  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.9 | +7.2 | +7.3 | +7.5 |
|---|
Arrhenius(A=(3.43e+09,'cm^3/(mol*s)'), n=1.18, Ea=(-0.447,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2H3CHO+OH=C2H3+CO+H2O 3.430000e+09 1.180 -0.447
|
| 382. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +2.5 | +4.9 | +5.7 | +6.1 |
|---|
Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(11,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2H3CHO+CH3=CH2CHCO+CH4 2.000000e+13 0.000 11.000
|
| 383. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +2.4 | +4.9 | +5.6 | +5.8 |
|---|
Arrhenius(A=(2.8e+21,'cm^3/(mol*s)'), n=-2.44, Ea=(14.72,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2H3+C2H3CHO=C4H6+HCO 2.800000e+21 -2.440 14.720
|
| 384. |
 |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +2.2 | +8.1 | +10.1 | +11.0 |
|---|
Arrhenius(A=(1e+14,'s^-1'), n=0, Ea=(27,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 27.92
S298 (cal/mol*K) = 38.72
G298 (kcal/mol) = 16.38 |
|
|
! Library reaction: Unclassified
CH2CHCO=C2H3+CO 1.000000e+14 0.000 27.000
|
| 385. |
+  |
⇔ |
 |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +8.0 | +8.0 | +8.0 | +8.0 |
|---|
Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH2CHCO+H=C2H3CHO 1.000000e+14 0.000 0.000
|
| 386. |
 |
⇔ |
 |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -11.3 | +1.5 | +5.7 | +7.9 |
|---|
Arrhenius(A=(1.84e+14,'s^-1'), n=0, Ea=(58.5,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH3CHOCH2=CH3CH2CHO 1.840000e+14 0.000 58.500
|
| 387. |
 |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -12.2 | +0.6 | +4.9 | +7.0 |
|---|
Arrhenius(A=(2.45e+13,'s^-1'), n=0, Ea=(58.5,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH3CHOCH2=C2H5+HCO 2.450000e+13 0.000 58.500
|
| 388. |
 |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -12.3 | +0.5 | +4.8 | +7.0 |
|---|
Arrhenius(A=(2.45e+13,'s^-1'), n=0, Ea=(58.8,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH3CHOCH2=CH2CHO+CH3 2.450000e+13 0.000 58.800
|
| 389. |
 |
⇔ |
 |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -12.2 | +0.9 | +5.3 | +7.5 |
|---|
Arrhenius(A=(1.01e+14,'s^-1'), n=0, Ea=(59.9,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH3CHOCH2=CH3COCH3 1.010000e+14 0.000 59.900
|
| 390. |
 |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -12.5 | +0.6 | +4.9 | +7.1 |
|---|
Arrhenius(A=(4.54e+13,'s^-1'), n=0, Ea=(59.9,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH3CHOCH2=CH3+CH3CO 4.540000e+13 0.000 59.900
|
| 391. |
+  |
⇔ |
 |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +7.4 | +7.2 | +6.4 | +5.4 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +7.4 | +7.3 | +6.9 | +6.1 |
|---|
Troe(arrheniusHigh=Arrhenius(A=(2.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.7e+58,'cm^6/(mol^2*s)'), n=-12.08, Ea=(11.264,'kcal/mol'), T0=(1,'K')), alpha=0.649, T3=(1210,'K'), T1=(1210,'K'), T2=(13400,'K'), efficiencies={Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[Ar]"): 0.7, Molecule(smiles="CC"): 3.0, Molecule(smiles="C"): 2.0}) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
H+iC3H7(+M)=C3H8(+M) 2.400e+13 0.000 0.000
LOW/ 1.700e+58 -12.080 11.264 /
TROE/ 6.490e-01 1.21e+03 1.21e+03 1.34e+04 /
|
| 392. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.6 | +6.8 | +7.3 | +7.4 |
|---|
Arrhenius(A=(1.4e+28,'cm^3/(mol*s)'), n=-3.94, Ea=(15.916,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
H+iC3H7=C2H5+CH3 1.400000e+28 -3.940 15.916
|
| 393. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.5 | +6.5 | +6.5 | +6.5 |
|---|
Arrhenius(A=(3.2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
H+iC3H7=C3H6+H2 3.200000e+12 0.000 0.000
|
| 394. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +8.0 | +8.0 | +8.0 | +8.0 |
|---|
Arrhenius(A=(9.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
O+iC3H7=CH3+CH3CHO 9.600000e+13 0.000 0.000
|
| 395. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.4 | +7.4 | +7.4 | +7.4 |
|---|
Arrhenius(A=(2.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
OH+iC3H7=C3H6+H2O 2.400000e+13 0.000 0.000
|
| 396. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.1 | +5.1 | +5.1 | +5.1 |
|---|
Arrhenius(A=(1.3e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
O2+iC3H7=C3H6+HO2 1.300000e+11 0.000 0.000
|
| 397. |
+  |
⇔ |
+ +  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.4 | +7.4 | +7.4 | +7.4 |
|---|
Arrhenius(A=(2.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
HO2+iC3H7=CH3+CH3CHO+OH 2.400000e+13 0.000 0.000
|
| 398. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +8.1 | +8.1 | +8.1 | +8.1 |
|---|
Arrhenius(A=(1.2e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
HCO+iC3H7=C3H8+CO 1.200000e+14 0.000 0.000
|
| 399. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.5 | +6.3 | +6.2 | +6.1 |
|---|
Arrhenius(A=(2.2e+14,'cm^3/(mol*s)'), n=-0.68, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH3+iC3H7=C3H6+CH4 2.200000e+14 -0.680 0.000
|
| 400. |
+  |
⇔ |
 |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +7.5 | +7.2 | +6.4 | +5.5 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +7.6 | +7.5 | +6.9 | +6.2 |
|---|
Troe(arrheniusHigh=Arrhenius(A=(3.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.01e+48,'cm^6/(mol^2*s)'), n=-9.32, Ea=(5.834,'kcal/mol'), T0=(1,'K')), alpha=0.498, T3=(1310,'K'), T1=(1310,'K'), T2=(50000,'K'), efficiencies={Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[Ar]"): 0.7, Molecule(smiles="CC"): 3.0, Molecule(smiles="C"): 2.0}) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
H+nC3H7(+M)=C3H8(+M) 3.600e+13 0.000 0.000
LOW/ 3.010e+48 -9.320 5.834 /
TROE/ 4.980e-01 1.31e+03 1.31e+03 5e+04 /
|
| 401. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.2 | +7.1 | +7.5 | +7.6 |
|---|
Arrhenius(A=(3.7e+24,'cm^3/(mol*s)'), n=-2.92, Ea=(12.505,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
H+nC3H7=C2H5+CH3 3.700000e+24 -2.920 12.505
|
| 402. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.3 | +6.3 | +6.3 | +6.3 |
|---|
Arrhenius(A=(1.8e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
H+nC3H7=C3H6+H2 1.800000e+12 0.000 0.000
|
| 403. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +8.0 | +8.0 | +8.0 | +8.0 |
|---|
Arrhenius(A=(9.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
O+nC3H7=C2H5+CH2O 9.600000e+13 0.000 0.000
|
| 404. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.4 | +7.4 | +7.4 | +7.4 |
|---|
Arrhenius(A=(2.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
OH+nC3H7=C3H6+H2O 2.400000e+13 0.000 0.000
|
| 405. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.0 | +5.0 | +5.0 | +5.0 |
|---|
Arrhenius(A=(9e+10,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
O2+nC3H7=C3H6+HO2 9.000000e+10 0.000 0.000
|
| 406. |
+  |
⇔ |
+ +  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.4 | +7.4 | +7.4 | +7.4 |
|---|
Arrhenius(A=(2.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
HO2+nC3H7=C2H5+CH2O+OH 2.400000e+13 0.000 0.000
|
| 407. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.8 | +7.8 | +7.8 | +7.8 |
|---|
Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
HCO+nC3H7=C3H8+CO 6.000000e+13 0.000 0.000
|
| 408. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.0 | +7.0 | +7.0 | +7.0 |
|---|
Arrhenius(A=(1.1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH3+nC3H7=C3H6+CH4 1.100000e+13 0.000 0.000
|
| 409. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.0 | +6.3 | +7.2 | +7.8 |
|---|
Arrhenius(A=(1.3e+06,'cm^3/(mol*s)'), n=2.54, Ea=(6.756,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C3H8+H=H2+nC3H7 1.300000e+06 2.540 6.756
|
| 410. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.6 | +6.3 | +7.1 | +7.5 |
|---|
Arrhenius(A=(1.3e+06,'cm^3/(mol*s)'), n=2.4, Ea=(4.471,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C3H8+H=H2+iC3H7 1.300000e+06 2.400 4.471
|
| 411. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.9 | +6.5 | +7.2 | +7.7 |
|---|
Arrhenius(A=(190000,'cm^3/(mol*s)'), n=2.68, Ea=(3.716,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C3H8+O=OH+nC3H7 1.900000e+05 2.680 3.716
|
| 412. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.1 | +6.3 | +7.0 | +7.4 |
|---|
Arrhenius(A=(47600,'cm^3/(mol*s)'), n=2.71, Ea=(2.106,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C3H8+O=OH+iC3H7 4.760000e+04 2.710 2.106
|
| 413. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.1 | +5.0 | +5.5 | +5.9 |
|---|
Arrhenius(A=(1400,'cm^3/(mol*s)'), n=2.66, Ea=(0.527,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C3H8+OH=H2O+nC3H7 1.400000e+03 2.660 0.527
|
| 414. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.7 | +5.5 | +6.0 | +6.3 |
|---|
Arrhenius(A=(27000,'cm^3/(mol*s)'), n=2.39, Ea=(0.393,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C3H8+OH=H2O+iC3H7 2.700000e+04 2.390 0.393
|
| 415. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -14.7 | -3.5 | +0.2 | +2.0 |
|---|
Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(50.93,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C3H8+O2=HO2+nC3H7 4.000000e+13 0.000 50.930
|
| 416. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -13.2 | -2.8 | +0.7 | +2.4 |
|---|
Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(47.59,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C3H8+O2=HO2+iC3H7 4.000000e+13 0.000 47.590
|
| 417. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -1.6 | +2.7 | +4.4 | +5.3 |
|---|
Arrhenius(A=(47600,'cm^3/(mol*s)'), n=2.55, Ea=(16.49,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C3H8+HO2=H2O2+nC3H7 4.760000e+04 2.550 16.490
|
| 418. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -1.1 | +2.7 | +4.2 | +5.0 |
|---|
Arrhenius(A=(9640,'cm^3/(mol*s)'), n=2.6, Ea=(13.91,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C3H8+HO2=H2O2+iC3H7 9.640000e+03 2.600 13.910
|
| 419. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +0.7 | +3.3 | +4.5 | +5.2 |
|---|
Arrhenius(A=(0.903,'cm^3/(mol*s)'), n=3.65, Ea=(7.153,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C3H8+CH3=CH4+nC3H7 9.030000e-01 3.650 7.153
|
| 420. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +1.1 | +3.4 | +4.4 | +5.0 |
|---|
Arrhenius(A=(1.51,'cm^3/(mol*s)'), n=3.46, Ea=(5.48,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C3H8+CH3=CH4+iC3H7 1.510000e+00 3.460 5.480
|
| 421. |
+  |
⇔ |
 |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.8 | +6.5 | +6.1 | +5.6 |
|---|
Arrhenius(A=(1.1e+42,'cm^3/(mol*s)'), n=-8.72, Ea=(15.3,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C4H2+H=nC4H3 1.100000e+42 -8.720 15.300
|
| 422. |
+  |
⇔ |
 |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.0 | +6.9 | +6.8 | +6.6 |
|---|
Arrhenius(A=(1.1e+30,'cm^3/(mol*s)'), n=-4.92, Ea=(10.8,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C4H2+H=iC4H3 1.100000e+30 -4.920 10.800
|
| 423. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.0 | +6.9 | +6.9 | +6.9 |
|---|
Arrhenius(A=(6.6e+12,'cm^3/(mol*s)'), n=0, Ea=(-0.41,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C4H2+OH=H+H2C4O 6.600000e+12 0.000 -0.410
|
| 424. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +8.0 | +8.0 | +8.0 | +8.0 |
|---|
Arrhenius(A=(9.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2H+C4H2=C6H2+H 9.600000e+13 0.000 0.000
|
| 425. |
+  |
⇔ |
 |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.8 | +7.1 | +6.2 | +5.5 |
|---|
Arrhenius(A=(4.5e+37,'cm^3/(mol*s)'), n=-7.68, Ea=(7.1,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2H+C4H2=C6H3 4.500000e+37 -7.680 7.100
|
| 426. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.4 | +7.0 | +7.3 | +7.4 |
|---|
Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(3,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
H+H2C4O=C2H2+HCCO 5.000000e+13 0.000 3.000
|
| 427. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.5 | +6.6 | +7.1 | +7.4 |
|---|
Arrhenius(A=(1e+07,'cm^3/(mol*s)'), n=2, Ea=(2,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
H2C4O+OH=CH2CO+HCCO 1.000000e+07 2.000 2.000
|
| 428. |
 |
⇔ |
 |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -5.2 | +3.6 | +5.7 | +6.5 |
|---|
Arrhenius(A=(4.1e+43,'s^-1'), n=-9.49, Ea=(53,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
nC4H3=iC4H3 4.100000e+43 -9.490 53.000
|
| 429. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.2 | +7.0 | +7.5 | +7.7 |
|---|
Arrhenius(A=(2.5e+20,'cm^3/(mol*s)'), n=-1.67, Ea=(10.8,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
H+nC4H3=H+iC4H3 2.500000e+20 -1.670 10.800
|
| 430. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.4 | +7.6 | +7.7 | +7.7 |
|---|
Arrhenius(A=(6.3e+25,'cm^3/(mol*s)'), n=-3.34, Ea=(10.014,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
H+nC4H3=C2H2+H2CC 6.300000e+25 -3.340 10.014
|
| 431. |
+  |
⇔ |
 |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.9 | +7.7 | +6.8 | +6.0 |
|---|
Arrhenius(A=(2e+47,'cm^3/(mol*s)'), n=-10.26, Ea=(13.07,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
H+nC4H3=C4H4 2.000000e+47 -10.260 13.070
|
| 432. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.5 | +7.5 | +7.5 | +7.5 |
|---|
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
H+nC4H3=C4H2+H2 3.000000e+13 0.000 0.000
|
| 433. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.3 | +6.3 | +6.3 | +6.3 |
|---|
Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
OH+nC4H3=C4H2+H2O 2.000000e+12 0.000 0.000
|
| 434. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +2.3 | +4.4 | +5.1 | +5.4 |
|---|
Arrhenius(A=(2.5e+14,'cm^3/(mol*s)'), n=-0.56, Ea=(10.6,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2H2+nC4H3=H+l-C6H4 2.500000e+14 -0.560 10.600
|
| 435. |
+  |
⇔ |
 |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +3.3 | +4.8 | +4.0 | +2.9 |
|---|
Arrhenius(A=(9.6e+70,'cm^3/(mol*s)'), n=-17.77, Ea=(31.3,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2H2+nC4H3=C6H5 9.600000e+70 -17.770 31.300
|
| 436. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +0.7 | +4.2 | +4.7 | +4.5 |
|---|
Arrhenius(A=(6.9e+46,'cm^3/(mol*s)'), n=-10.01, Ea=(30.1,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2H2+nC4H3=H+o-C6H4 6.900000e+46 -10.010 30.100
|
| 437. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.9 | +7.4 | +7.8 | +7.9 |
|---|
Arrhenius(A=(2.8e+23,'cm^3/(mol*s)'), n=-2.55, Ea=(10.78,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
H+iC4H3=C2H2+H2CC 2.800000e+23 -2.550 10.780
|
| 438. |
+  |
⇔ |
 |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.9 | +7.9 | +7.1 | +6.5 |
|---|
Arrhenius(A=(3.4e+43,'cm^3/(mol*s)'), n=-9.01, Ea=(12.12,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
H+iC4H3=C4H4 3.400000e+43 -9.010 12.120
|
| 439. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.8 | +7.8 | +7.8 | +7.8 |
|---|
Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
H+iC4H3=C4H2+H2 6.000000e+13 0.000 0.000
|
| 440. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.6 | +6.6 | +6.6 | +6.6 |
|---|
Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
OH+iC4H3=C4H2+H2O 4.000000e+12 0.000 0.000
|
| 441. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.0 | +5.5 | +5.2 | +5.0 |
|---|
Arrhenius(A=(7.86e+16,'cm^3/(mol*s)'), n=-1.8, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
O2+iC4H3=CH2CO+HCCO 7.860000e+16 -1.800 0.000
|
| 442. |
+  |
⇔ |
 |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.7 | +5.7 | +4.9 | +4.0 |
|---|
Arrhenius(A=(1.3e+51,'cm^3/(mol*s)'), n=-11.92, Ea=(16.5,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C4H4+H=nC4H5 1.300000e+51 -11.920 16.500
|
| 443. |
+  |
⇔ |
 |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.8 | +6.1 | +5.3 | +4.4 |
|---|
Arrhenius(A=(4.9e+51,'cm^3/(mol*s)'), n=-11.92, Ea=(17.7,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C4H4+H=iC4H5 4.900000e+51 -11.920 17.700
|
| 444. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +1.3 | +4.7 | +6.1 | +6.8 |
|---|
Arrhenius(A=(665000,'cm^3/(mol*s)'), n=2.53, Ea=(12.24,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C4H4+H=H2+nC4H3 6.650000e+05 2.530 12.240
|
| 445. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +2.3 | +5.1 | +6.2 | +6.9 |
|---|
Arrhenius(A=(333000,'cm^3/(mol*s)'), n=2.53, Ea=(9.24,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C4H4+H=H2+iC4H3 3.330000e+05 2.530 9.240
|
| 446. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.4 | +6.7 | +7.3 | +7.7 |
|---|
Arrhenius(A=(3.1e+07,'cm^3/(mol*s)'), n=2, Ea=(3.43,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C4H4+OH=H2O+nC4H3 3.100000e+07 2.000 3.430
|
| 447. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.4 | +7.1 | +7.5 | +7.7 |
|---|
Arrhenius(A=(1.55e+07,'cm^3/(mol*s)'), n=2, Ea=(0.43,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C4H4+OH=H2O+iC4H3 1.550000e+07 2.000 0.430
|
| 448. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.1 | +7.3 | +7.5 | +7.7 |
|---|
Arrhenius(A=(6e+08,'cm^3/(mol*s)'), n=1.45, Ea=(-0.86,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C4H4+O=C3H3+HCO 6.000000e+08 1.450 -0.860
|
| 449. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.1 | +7.1 | +7.1 | +7.1 |
|---|
Arrhenius(A=(1.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2H+C4H4=H+l-C6H4 1.200000e+13 0.000 0.000
|
| 450. |
 |
⇔ |
 |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -4.2 | +3.6 | +4.9 | +5.0 |
|---|
Arrhenius(A=(1.5e+67,'s^-1'), n=-16.89, Ea=(59.1,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
nC4H5=iC4H5 1.500000e+67 -16.890 59.100
|
| 451. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +3.8 | +6.6 | +7.3 | +7.5 |
|---|
Arrhenius(A=(3.1e+26,'cm^3/(mol*s)'), n=-3.35, Ea=(17.423,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
H+nC4H5=H+iC4H5 3.100000e+26 -3.350 17.423
|
| 452. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.2 | +7.2 | +7.2 | +7.2 |
|---|
Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
H+nC4H5=C4H4+H2 1.500000e+13 0.000 0.000
|
| 453. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.3 | +6.3 | +6.3 | +6.3 |
|---|
Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
OH+nC4H5=C4H4+H2O 2.000000e+12 0.000 0.000
|
| 454. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.7 | +6.7 | +6.7 | +6.7 |
|---|
Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
HCO+nC4H5=C4H6+CO 5.000000e+12 0.000 0.000
|
| 455. |
+  |
⇔ |
+ +  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.8 | +6.8 | +6.8 | +6.8 |
|---|
Arrhenius(A=(6.6e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
HO2+nC4H5=C2H3+CH2CO+OH 6.600000e+12 0.000 0.000
|
| 456. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.3 | +4.2 | +4.2 | +4.1 |
|---|
Arrhenius(A=(1.21e+10,'cm^3/(mol*s)'), n=0, Ea=(-0.596,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
H2O2+nC4H5=C4H6+HO2 1.210000e+10 0.000 -0.596
|
| 457. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.8 | +5.8 | +5.8 | +5.8 |
|---|
Arrhenius(A=(6e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
HO2+nC4H5=C4H6+O2 6.000000e+11 0.000 0.000
|
| 458. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.3 | +6.3 | +6.4 | +6.4 |
|---|
Arrhenius(A=(3e+11,'cm^3/(mol*s)'), n=0.29, Ea=(0.011,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
O2+nC4H5=CH2CHCHCHO+O 3.000000e+11 0.290 0.011
|
| 459. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.8 | +6.6 | +6.4 | +6.3 |
|---|
Arrhenius(A=(9.2e+16,'cm^3/(mol*s)'), n=-1.39, Ea=(1.01,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
O2+nC4H5=C2H3CHO+HCO 9.200000e+16 -1.390 1.010
|
| 460. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.3 | +5.0 | +5.2 | +5.2 |
|---|
Arrhenius(A=(1.6e+16,'cm^3/(mol*s)'), n=-1.33, Ea=(5.4,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2H2+nC4H5=C6H6+H 1.600000e+16 -1.330 5.400
|
| 461. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +1.9 | +3.3 | +4.2 | +5.0 |
|---|
Arrhenius(A=(1.84e-13,'cm^3/(mol*s)'), n=7.07, Ea=(-3.611,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2H3+nC4H5=C6H6+H2 1.840000e-13 7.070 -3.611
|
| 462. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.5 | +7.5 | +7.5 | +7.5 |
|---|
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
H+iC4H5=C4H4+H2 3.000000e+13 0.000 0.000
|
| 463. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.4 | +6.9 | +7.0 | +7.1 |
|---|
Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(2,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
H+iC4H5=C3H3+CH3 2.000000e+13 0.000 2.000
|
| 464. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.6 | +6.6 | +6.6 | +6.6 |
|---|
Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
OH+iC4H5=C4H4+H2O 4.000000e+12 0.000 0.000
|
| 465. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.7 | +6.7 | +6.7 | +6.7 |
|---|
Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
HCO+iC4H5=C4H6+CO 5.000000e+12 0.000 0.000
|
| 466. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.8 | +5.8 | +5.8 | +5.8 |
|---|
Arrhenius(A=(6e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
HO2+iC4H5=C4H6+O2 6.000000e+11 0.000 0.000
|
| 467. |
+  |
⇔ |
+ +  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.8 | +6.8 | +6.8 | +6.8 |
|---|
Arrhenius(A=(6.6e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
HO2+iC4H5=C2H3+CH2CO+OH 6.600000e+12 0.000 0.000
|
| 468. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.3 | +4.2 | +4.2 | +4.1 |
|---|
Arrhenius(A=(1.21e+10,'cm^3/(mol*s)'), n=0, Ea=(-0.596,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
H2O2+iC4H5=C4H6+HO2 1.210000e+10 0.000 -0.596
|
| 469. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +3.2 | +3.8 | +4.0 | +4.1 |
|---|
Arrhenius(A=(2.16e+10,'cm^3/(mol*s)'), n=0, Ea=(2.5,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
O2+iC4H5=CH2CHO+CH2CO 2.160000e+10 0.000 2.500
|
| 470. |
 |
⇔ |
 |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -4.2 | +3.6 | +4.9 | +5.0 |
|---|
Arrhenius(A=(1.5e+67,'s^-1'), n=-16.89, Ea=(59.1,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C4H5-2=iC4H5 1.500000e+67 -16.890 59.100
|
| 471. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +3.8 | +6.6 | +7.3 | +7.5 |
|---|
Arrhenius(A=(3.1e+26,'cm^3/(mol*s)'), n=-3.35, Ea=(17.423,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
H+iC4H5=C4H5-2+H 3.100000e+26 -3.350 17.423
|
| 472. |
+  |
⇔ |
+ +  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.9 | +5.9 | +5.9 | +5.9 |
|---|
Arrhenius(A=(8e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C4H5-2+HO2=C2H2+CH3CO+OH 8.000000e+11 0.000 0.000
|
| 473. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +3.2 | +3.8 | +4.0 | +4.1 |
|---|
Arrhenius(A=(2.16e+10,'cm^3/(mol*s)'), n=0, Ea=(2.5,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C4H5-2+O2=CH2CO+CH3CO 2.160000e+10 0.000 2.500
|
| 474. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -2.2 | +3.2 | +5.1 | +6.0 |
|---|
Arrhenius(A=(5e+14,'cm^3/(mol*s)'), n=0, Ea=(25,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2H2+C4H5-2=C6H6+H 5.000000e+14 0.000 25.000
|
| 475. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -2.2 | +3.2 | +5.1 | +6.0 |
|---|
Arrhenius(A=(5e+14,'cm^3/(mol*s)'), n=0, Ea=(25,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2H4+C4H5-2=C5H6+CH3 5.000000e+14 0.000 25.000
|
| 476. |
 |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -29.3 | -6.6 | +0.5 | +3.8 |
|---|
Arrhenius(A=(5.7e+36,'s^-1'), n=-6.27, Ea=(112.353,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C4H6=H+iC4H5 5.700000e+36 -6.270 112.353
|
| 477. |
 |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -32.6 | -8.1 | -0.7 | +2.8 |
|---|
Arrhenius(A=(5.3e+44,'s^-1'), n=-8.62, Ea=(123.608,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C4H6=H+nC4H5 5.300000e+44 -8.620 123.608
|
| 478. |
 |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -26.0 | -5.3 | +1.6 | +5.0 |
|---|
Arrhenius(A=(2.5e+15,'s^-1'), n=0, Ea=(94.7,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C4H6=C4H4+H2 2.500000e+15 0.000 94.700
|
| 479. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +1.6 | +5.0 | +6.4 | +7.1 |
|---|
Arrhenius(A=(1.33e+06,'cm^3/(mol*s)'), n=2.53, Ea=(12.24,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C4H6+H=H2+nC4H5 1.330000e+06 2.530 12.240
|
| 480. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +2.6 | +5.4 | +6.5 | +7.2 |
|---|
Arrhenius(A=(665000,'cm^3/(mol*s)'), n=2.53, Ea=(9.24,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C4H6+H=H2+iC4H5 6.650000e+05 2.530 9.240
|
| 481. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +3.0 | +6.4 | +7.2 | +7.5 |
|---|
Arrhenius(A=(1.46e+30,'cm^3/(mol*s)'), n=-4.34, Ea=(21.647,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C4H6+H=C2H3+C2H4 1.460000e+30 -4.340 21.647
|
| 482. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +3.2 | +4.8 | +5.3 | +5.5 |
|---|
Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(7,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C4H6+H=CH3+pC3H4 2.000000e+12 0.000 7.000
|
| 483. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +3.2 | +4.8 | +5.3 | +5.5 |
|---|
Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=0, Ea=(7,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C4H6+H=CH3+aC3H4 2.000000e+12 0.000 7.000
|
| 484. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.4 | +5.8 | +6.4 | +6.7 |
|---|
Arrhenius(A=(7.5e+06,'cm^3/(mol*s)'), n=1.9, Ea=(3.74,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C4H6+O=OH+nC4H5 7.500000e+06 1.900 3.740
|
| 485. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.4 | +5.8 | +6.4 | +6.7 |
|---|
Arrhenius(A=(7.5e+06,'cm^3/(mol*s)'), n=1.9, Ea=(3.74,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C4H6+O=OH+iC4H5 7.500000e+06 1.900 3.740
|
| 486. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.5 | +6.7 | +6.9 | +7.1 |
|---|
Arrhenius(A=(1.5e+08,'cm^3/(mol*s)'), n=1.45, Ea=(-0.86,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C4H6+O=CH3CHCHCO+H 1.500000e+08 1.450 -0.860
|
| 487. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.9 | +7.2 | +7.4 | +7.5 |
|---|
Arrhenius(A=(4.5e+08,'cm^3/(mol*s)'), n=1.45, Ea=(-0.86,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C4H6+O=CH2CHCHCHO+H 4.500000e+08 1.450 -0.860
|
| 488. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.7 | +6.0 | +6.6 | +7.0 |
|---|
Arrhenius(A=(6.2e+06,'cm^3/(mol*s)'), n=2, Ea=(3.43,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C4H6+OH=H2O+nC4H5 6.200000e+06 2.000 3.430
|
| 489. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.7 | +6.4 | +6.8 | +7.0 |
|---|
Arrhenius(A=(3.1e+06,'cm^3/(mol*s)'), n=2, Ea=(0.43,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C4H6+OH=H2O+iC4H5 3.100000e+06 2.000 0.430
|
| 490. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -0.0 | +3.0 | +4.0 | +4.5 |
|---|
Arrhenius(A=(1.2e+12,'cm^3/(mol*s)'), n=0, Ea=(14,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C4H6+HO2=C4H6O25+OH 1.200000e+12 0.000 14.000
|
| 491. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +0.6 | +3.6 | +4.6 | +5.2 |
|---|
Arrhenius(A=(4.8e+12,'cm^3/(mol*s)'), n=0, Ea=(14,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C4H6+HO2=C2H3CHOCH2+OH 4.800000e+12 0.000 14.000
|
| 492. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -1.7 | +3.3 | +5.0 | +5.8 |
|---|
Arrhenius(A=(2e+14,'cm^3/(mol*s)'), n=0, Ea=(22.8,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C4H6+CH3=CH4+nC4H5 2.000000e+14 0.000 22.800
|
| 493. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -0.7 | +3.7 | +5.1 | +5.8 |
|---|
Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(19.8,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C4H6+CH3=CH4+iC4H5 1.000000e+14 0.000 19.800
|
| 494. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -2.3 | +2.7 | +4.4 | +5.2 |
|---|
Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(22.8,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2H3+C4H6=C2H4+nC4H5 5.000000e+13 0.000 22.800
|
| 495. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -1.3 | +3.1 | +4.5 | +5.2 |
|---|
Arrhenius(A=(2.5e+13,'cm^3/(mol*s)'), n=0, Ea=(19.8,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2H3+C4H6=C2H4+iC4H5 2.500000e+13 0.000 19.800
|
| 496. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -2.8 | +2.1 | +3.7 | +4.5 |
|---|
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(22.5,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C3H3+C4H6=aC3H4+nC4H5 1.000000e+13 0.000 22.500
|
| 497. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -1.8 | +2.4 | +3.9 | +4.6 |
|---|
Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(19.5,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C3H3+C4H6=aC3H4+iC4H5 5.000000e+12 0.000 19.500
|
| 498. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -2.8 | +2.1 | +3.7 | +4.5 |
|---|
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(22.5,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C4H6+aC3H5=C3H6+nC4H5 1.000000e+13 0.000 22.500
|
| 499. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -1.8 | +2.4 | +3.9 | +4.6 |
|---|
Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(19.5,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C4H6+aC3H5=C3H6+iC4H5 5.000000e+12 0.000 19.500
|
| 500. |
+  |
⇔ |
+ +  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.3 | +5.0 | +5.3 | +5.4 |
|---|
Arrhenius(A=(5.62e+11,'cm^3/(mol*s)'), n=0, Ea=(3.24,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2H3+C4H6=C6H6+H+H2 5.620000e+11 0.000 3.240
|
| 501. |
 |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -24.9 | -4.6 | +2.1 | +5.5 |
|---|
Arrhenius(A=(4.2e+15,'s^-1'), n=0, Ea=(92.6,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C4H612=H+iC4H5 4.200000e+15 0.000 92.600
|
| 502. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.6 | +6.4 | +6.7 | +6.9 |
|---|
Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(4,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C4H612+H=C4H6+H 2.000000e+13 0.000 4.000
|
| 503. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.9 | +6.2 | +6.8 | +7.2 |
|---|
Arrhenius(A=(170000,'cm^3/(mol*s)'), n=2.5, Ea=(2.49,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C4H612+H=H2+iC4H5 1.700000e+05 2.500 2.490
|
| 504. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.4 | +6.9 | +7.0 | +7.1 |
|---|
Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(2,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C4H612+H=CH3+aC3H4 2.000000e+13 0.000 2.000
|
| 505. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.4 | +6.9 | +7.0 | +7.1 |
|---|
Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(2,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C4H612+H=CH3+pC3H4 2.000000e+13 0.000 2.000
|
| 506. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -0.2 | +3.8 | +5.1 | +5.8 |
|---|
Arrhenius(A=(7e+13,'cm^3/(mol*s)'), n=0, Ea=(18.5,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C4H612+CH3=CH4+iC4H5 7.000000e+13 0.000 18.500
|
| 507. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.4 | +7.0 | +7.3 | +7.5 |
|---|
Arrhenius(A=(1.2e+08,'cm^3/(mol*s)'), n=1.65, Ea=(0.327,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C4H612+O=C2H4+CH2CO 1.200000e+08 1.650 0.327
|
| 508. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.6 | +6.1 | +6.6 | +6.9 |
|---|
Arrhenius(A=(1.8e+11,'cm^3/(mol*s)'), n=0.7, Ea=(5.88,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C4H612+O=OH+iC4H5 1.800000e+11 0.700 5.880
|
| 509. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.0 | +6.6 | +6.9 | +7.1 |
|---|
Arrhenius(A=(3.1e+06,'cm^3/(mol*s)'), n=2, Ea=(-0.298,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C4H612+OH=H2O+iC4H5 3.100000e+06 2.000 -0.298
|
| 510. |
 |
⇔ |
 |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -14.9 | -0.7 | +4.0 | +6.4 |
|---|
Arrhenius(A=(3e+13,'s^-1'), n=0, Ea=(65,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C4H612=C4H6 3.000000e+13 0.000 65.000
|
| 511. |
 |
⇔ |
 |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -14.9 | -0.7 | +4.0 | +6.4 |
|---|
Arrhenius(A=(3e+13,'s^-1'), n=0, Ea=(65,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C4H6-2=C4H6 3.000000e+13 0.000 65.000
|
| 512. |
 |
⇔ |
 |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -15.8 | -1.2 | +3.7 | +6.2 |
|---|
Arrhenius(A=(3e+13,'s^-1'), n=0, Ea=(67,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C4H6-2=C4H612 3.000000e+13 0.000 67.000
|
| 513. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.6 | +6.4 | +6.7 | +6.9 |
|---|
Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(4,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C4H6-2+H=C4H612+H 2.000000e+13 0.000 4.000
|
| 514. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.2 | +6.5 | +7.1 | +7.5 |
|---|
Arrhenius(A=(340000,'cm^3/(mol*s)'), n=2.5, Ea=(2.49,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C4H6-2+H=C4H5-2+H2 3.400000e+05 2.500 2.490
|
| 515. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.7 | +6.7 | +7.2 | +7.6 |
|---|
Arrhenius(A=(260000,'cm^3/(mol*s)'), n=2.5, Ea=(1,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C4H6-2+H=CH3+pC3H4 2.600000e+05 2.500 1.000
|
| 516. |
 |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -22.5 | -3.4 | +3.0 | +6.2 |
|---|
Arrhenius(A=(5e+15,'s^-1'), n=0, Ea=(87.3,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C4H6-2=C4H5-2+H 5.000000e+15 0.000 87.300
|
| 517. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +0.1 | +4.1 | +5.5 | +6.1 |
|---|
Arrhenius(A=(1.4e+14,'cm^3/(mol*s)'), n=0, Ea=(18.5,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C4H6-2+CH3=C4H5-2+CH4 1.400000e+14 0.000 18.500
|
| 518. |
 |
⇔ |
 |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -7.8 | +3.2 | +6.9 | +8.8 |
|---|
Arrhenius(A=(2e+14,'s^-1'), n=0, Ea=(50.6,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2H3CHOCH2=C4H6O23 2.000000e+14 0.000 50.600
|
| 519. |
 |
⇔ |
 |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -8.3 | +2.5 | +6.1 | +7.9 |
|---|
Arrhenius(A=(1.95e+13,'s^-1'), n=0, Ea=(49.4,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C4H6O23=CH3CHCHCHO 1.950000e+13 0.000 49.400
|
| 520. |
 |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -14.5 | +0.6 | +5.7 | +8.2 |
|---|
Arrhenius(A=(5.75e+15,'s^-1'), n=0, Ea=(69.3,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 17.99
S298 (cal/mol*K) = 42.29
G298 (kcal/mol) = 5.39 |
|
|
! Library reaction: Unclassified
C4H6O23=C2H4+CH2CO 5.750000e+15 0.000 69.300
|
| 521. |
 |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -17.1 | -0.6 | +5.0 | +7.7 |
|---|
Arrhenius(A=(1e+16,'s^-1'), n=0, Ea=(75.8,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C4H6O23=C2H2+CH2OCH2 1.000000e+16 0.000 75.800
|
| 522. |
 |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -8.5 | +2.1 | +5.7 | +7.4 |
|---|
Arrhenius(A=(5.3e+12,'s^-1'), n=0, Ea=(48.5,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 17.71
S298 (cal/mol*K) = 27.17
G298 (kcal/mol) = 9.61 |
|
|
! Library reaction: Unclassified
C4H6O25=C4H4O+H2 5.300000e+12 0.000 48.500
|
| 523. |
 |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -18.6 | -1.7 | +4.0 | +6.8 |
|---|
Arrhenius(A=(1.78e+15,'s^-1'), n=0, Ea=(77.5,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 26.19
S298 (cal/mol*K) = 42.71
G298 (kcal/mol) = 13.46 |
|
|
! Library reaction: Unclassified
C4H4O=CO+pC3H4 1.780000e+15 0.000 77.500
|
| 524. |
 |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -19.2 | -2.2 | +3.4 | +6.2 |
|---|
Arrhenius(A=(5.01e+14,'s^-1'), n=0, Ea=(77.5,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 50.98
S298 (cal/mol*K) = 41.95
G298 (kcal/mol) = 38.48 |
|
|
! Library reaction: Unclassified
C4H4O=C2H2+CH2CO 5.010000e+14 0.000 77.500
|
| 525. |
 |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -15.6 | -0.5 | +4.5 | +7.1 |
|---|
Arrhenius(A=(3.9e+14,'s^-1'), n=0, Ea=(69,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH3CHCHCHO=C3H6+CO 3.900000e+14 0.000 69.000
|
| 526. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.9 | +6.2 | +6.8 | +7.2 |
|---|
Arrhenius(A=(170000,'cm^3/(mol*s)'), n=2.5, Ea=(2.49,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH3CHCHCHO+H=CH2CHCHCHO+H2 1.700000e+05 2.500 2.490
|
| 527. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.7 | +6.0 | +6.6 | +7.0 |
|---|
Arrhenius(A=(100000,'cm^3/(mol*s)'), n=2.5, Ea=(2.49,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH3CHCHCHO+H=CH3CHCHCO+H2 1.000000e+05 2.500 2.490
|
| 528. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.3 | +6.0 | +6.4 | +6.5 |
|---|
Arrhenius(A=(4e+21,'cm^3/(mol*s)'), n=-2.39, Ea=(11.18,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH3CHCHCHO+H=C2H3CHO+CH3 4.000000e+21 -2.390 11.180
|
| 529. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.3 | +6.0 | +6.4 | +6.5 |
|---|
Arrhenius(A=(4e+21,'cm^3/(mol*s)'), n=-2.39, Ea=(11.18,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH3CHCHCHO+H=C3H6+HCO 4.000000e+21 -2.390 11.180
|
| 530. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +1.3 | +3.6 | +4.6 | +5.3 |
|---|
Arrhenius(A=(2.1,'cm^3/(mol*s)'), n=3.5, Ea=(5.675,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH3+CH3CHCHCHO=CH2CHCHCHO+CH4 2.100000e+00 3.500 5.675
|
| 531. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +1.0 | +3.3 | +4.3 | +5.0 |
|---|
Arrhenius(A=(1.1,'cm^3/(mol*s)'), n=3.5, Ea=(5.675,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH3+CH3CHCHCHO=CH3CHCHCO+CH4 1.100000e+00 3.500 5.675
|
| 532. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +1.7 | +3.8 | +4.8 | +5.4 |
|---|
Arrhenius(A=(2.21,'cm^3/(mol*s)'), n=3.5, Ea=(4.682,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2H3+CH3CHCHCHO=C2H4+CH2CHCHCHO 2.210000e+00 3.500 4.682
|
| 533. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +1.4 | +3.5 | +4.5 | +5.1 |
|---|
Arrhenius(A=(1.11,'cm^3/(mol*s)'), n=3.5, Ea=(4.682,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2H3+CH3CHCHCHO=C2H4+CH3CHCHCO 1.110000e+00 3.500 4.682
|
| 534. |
 |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +0.9 | +7.4 | +9.6 | +10.7 |
|---|
Arrhenius(A=(1e+14,'s^-1'), n=0, Ea=(30,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH3CHCHCO=CH3CHCH+CO 1.000000e+14 0.000 30.000
|
| 535. |
+  |
⇔ |
 |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +8.0 | +8.0 | +8.0 | +8.0 |
|---|
Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH3CHCHCO+H=CH3CHCHCHO 1.000000e+14 0.000 0.000
|
| 536. |
 |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +3.1 | +8.5 | +10.4 | +11.3 |
|---|
Arrhenius(A=(1e+14,'s^-1'), n=0, Ea=(25,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH2CHCHCHO=CO+aC3H5 1.000000e+14 0.000 25.000
|
| 537. |
+  |
⇔ |
 |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +8.0 | +8.0 | +8.0 | +8.0 |
|---|
Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH2CHCHCHO+H=CH3CHCHCHO 1.000000e+14 0.000 0.000
|
| 538. |
 |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -2.5 | +5.1 | +6.8 | +7.1 |
|---|
Arrhenius(A=(2.48e+53,'s^-1'), n=-12.3, Ea=(52,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C4H7=C4H6+H 2.480000e+53 -12.300 52.000
|
| 539. |
+  |
⇔ |
 |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +7.5 | +7.2 | +6.4 | +5.5 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +7.6 | +7.5 | +6.9 | +6.2 |
|---|
Troe(arrheniusHigh=Arrhenius(A=(3.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.01e+48,'cm^6/(mol^2*s)'), n=-9.32, Ea=(5.834,'kcal/mol'), T0=(1,'K')), alpha=0.498, T3=(1310,'K'), T1=(1310,'K'), T2=(50000,'K'), efficiencies={Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[Ar]"): 0.7, Molecule(smiles="CC"): 3.0, Molecule(smiles="C"): 2.0}) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C4H7+H(+M)=C4H81(+M) 3.600e+13 0.000 0.000
LOW/ 3.010e+48 -9.320 5.834 /
TROE/ 4.980e-01 1.31e+03 1.31e+03 5e+04 /
|
| 540. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.1 | +6.9 | +7.3 | +7.5 |
|---|
Arrhenius(A=(2e+21,'cm^3/(mol*s)'), n=-2, Ea=(11,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C4H7+H=CH3+aC3H5 2.000000e+21 -2.000 11.000
|
| 541. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.3 | +6.3 | +6.3 | +6.3 |
|---|
Arrhenius(A=(1.8e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C4H7+H=C4H6+H2 1.800000e+12 0.000 0.000
|
| 542. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.0 | +5.0 | +5.0 | +5.0 |
|---|
Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C4H7+O2=C4H6+HO2 1.000000e+11 0.000 0.000
|
| 543. |
+  |
⇔ |
+ +  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.4 | +7.4 | +7.4 | +7.4 |
|---|
Arrhenius(A=(2.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C4H7+HO2=CH2O+OH+aC3H5 2.400000e+13 0.000 0.000
|
| 544. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.8 | +7.8 | +7.8 | +7.8 |
|---|
Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C4H7+HCO=C4H81+CO 6.000000e+13 0.000 0.000
|
| 545. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.0 | +7.0 | +7.0 | +7.0 |
|---|
Arrhenius(A=(1.1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C4H7+CH3=C4H6+CH4 1.100000e+13 0.000 0.000
|
| 546. |
+  |
⇔ |
 |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +8.3 | +8.3 | +8.1 | +7.5 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +8.3 | +8.3 | +8.2 | +7.9 |
|---|
Troe(arrheniusHigh=Arrhenius(A=(2e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.33e+60,'cm^6/(mol^2*s)'), n=-12, Ea=(5.968,'kcal/mol'), T0=(1,'K')), alpha=0.02, T3=(1100,'K'), T1=(1100,'K'), T2=(6860,'K'), efficiencies={Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[Ar]"): 0.7, Molecule(smiles="CC"): 3.0, Molecule(smiles="C"): 2.0}) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
H+iC4H7(+M)=iC4H8(+M) 2.000e+14 0.000 0.000
LOW/ 1.330e+60 -12.000 5.968 /
TROE/ 2.000e-02 1.1e+03 1.1e+03 6.86e+03 /
|
| 547. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +0.7 | +6.6 | +7.9 | +8.2 |
|---|
Arrhenius(A=(2.6e+45,'cm^3/(mol*s)'), n=-8.19, Ea=(37.89,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
H+iC4H7=CH3+CH3CCH2 2.600000e+45 -8.190 37.890
|
| 548. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +8.0 | +8.0 | +8.0 | +8.0 |
|---|
Arrhenius(A=(9e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
O+iC4H7=CH2O+CH3CCH2 9.000000e+13 0.000 0.000
|
| 549. |
+  |
⇔ |
+ +  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.6 | +6.6 | +6.6 | +6.6 |
|---|
Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
HO2+iC4H7=CH2O+CH3CCH2+OH 4.000000e+12 0.000 0.000
|
| 550. |
+  |
⇔ |
 |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +5.6 | +5.8 | +5.2 | +4.5 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +5.7 | +6.2 | +5.8 | +5.3 |
|---|
Troe(arrheniusHigh=Arrhenius(A=(1.33e+13,'cm^3/(mol*s)'), n=0, Ea=(3.261,'kcal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(6.26e+38,'cm^6/(mol^2*s)'), n=-6.66, Ea=(7,'kcal/mol'), T0=(1,'K')), alpha=1, T3=(1000,'K'), T1=(1310,'K'), T2=(48100,'K'), efficiencies={Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[Ar]"): 0.7, Molecule(smiles="CC"): 3.0, Molecule(smiles="C"): 2.0}) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C4H81+H(+M)=pC4H9(+M) 1.330e+13 0.000 3.261
LOW/ 6.260e+38 -6.660 7.000 /
TROE/ 1.000e+00 1e+03 1.31e+03 4.81e+04 /
|
| 551. |
+  |
⇔ |
 |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +6.4 | +6.5 | +5.9 | +5.2 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +6.4 | +6.7 | +6.4 | +5.9 |
|---|
Troe(arrheniusHigh=Arrhenius(A=(1.33e+13,'cm^3/(mol*s)'), n=0, Ea=(1.56,'kcal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(8.7e+42,'cm^6/(mol^2*s)'), n=-7.5, Ea=(4.722,'kcal/mol'), T0=(1,'K')), alpha=1, T3=(1000,'K'), T1=(645,'K'), T2=(6840,'K'), efficiencies={Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[Ar]"): 0.7, Molecule(smiles="CC"): 3.0, Molecule(smiles="C"): 2.0}) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C4H81+H(+M)=sC4H9(+M) 1.330e+13 0.000 1.560
LOW/ 8.700e+42 -7.500 4.722 /
TROE/ 1.000e+00 1e+03 645 6.84e+03 /
|
| 552. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.9 | +6.6 | +7.0 | +7.1 |
|---|
Arrhenius(A=(1.6e+22,'cm^3/(mol*s)'), n=-2.39, Ea=(11.18,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C4H81+H=C2H4+C2H5 1.600000e+22 -2.390 11.180
|
| 553. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.2 | +6.9 | +7.3 | +7.4 |
|---|
Arrhenius(A=(3.2e+22,'cm^3/(mol*s)'), n=-2.39, Ea=(11.18,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C4H81+H=C3H6+CH3 3.200000e+22 -2.390 11.180
|
| 554. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +3.7 | +6.0 | +6.9 | +7.5 |
|---|
Arrhenius(A=(650000,'cm^3/(mol*s)'), n=2.54, Ea=(6.756,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C4H81+H=C4H7+H2 6.500000e+05 2.540 6.756
|
| 555. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.6 | +7.0 | +7.2 | +7.3 |
|---|
Arrhenius(A=(3.3e+08,'cm^3/(mol*s)'), n=1.45, Ea=(-0.402,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C4H81+O=HCO+nC3H7 3.300000e+08 1.450 -0.402
|
| 556. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.5 | +6.6 | +6.9 | +7.1 |
|---|
MultiArrhenius(arrhenius=[Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(5.76,'kcal/mol'), T0=(1,'K')), Arrhenius(A=(2.6e+13,'cm^3/(mol*s)'), n=0, Ea=(4.47,'kcal/mol'), T0=(1,'K'))]) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C4H81+O=C4H7+OH 1.500000e+13 0.000 5.760
DUPLICATE
! Library reaction: Unclassified
C4H81+O=C4H7+OH 2.600000e+13 0.000 4.470
DUPLICATE
|
| 558. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +3.8 | +4.7 | +5.2 | +5.6 |
|---|
Arrhenius(A=(700,'cm^3/(mol*s)'), n=2.66, Ea=(0.527,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C4H81+OH=C4H7+H2O 7.000000e+02 2.660 0.527
|
| 559. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -15.0 | -3.8 | -0.1 | +1.7 |
|---|
Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(50.93,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C4H81+O2=C4H7+HO2 2.000000e+13 0.000 50.930
|
| 560. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -0.3 | +2.9 | +3.9 | +4.4 |
|---|
Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(14.34,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C4H81+HO2=C4H7+H2O2 1.000000e+12 0.000 14.340
|
| 561. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +0.4 | +3.0 | +4.2 | +4.9 |
|---|
Arrhenius(A=(0.45,'cm^3/(mol*s)'), n=3.65, Ea=(7.153,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C4H81+CH3=C4H7+CH4 4.500000e-01 3.650 7.153
|
| 562. |
+  |
⇔ |
 |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +6.4 | +6.5 | +5.9 | +5.2 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +6.4 | +6.7 | +6.4 | +5.9 |
|---|
Troe(arrheniusHigh=Arrhenius(A=(1.33e+13,'cm^3/(mol*s)'), n=0, Ea=(1.56,'kcal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(8.7e+42,'cm^6/(mol^2*s)'), n=-7.5, Ea=(4.722,'kcal/mol'), T0=(1,'K')), alpha=1, T3=(1000,'K'), T1=(645,'K'), T2=(6840,'K'), efficiencies={Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[Ar]"): 0.7, Molecule(smiles="CC"): 3.0, Molecule(smiles="C"): 2.0}) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C4H82+H(+M)=sC4H9(+M) 1.330e+13 0.000 1.560
LOW/ 8.700e+42 -7.500 4.722 /
TROE/ 1.000e+00 1e+03 645 6.84e+03 /
|
| 563. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.2 | +6.5 | +7.1 | +7.5 |
|---|
Arrhenius(A=(340000,'cm^3/(mol*s)'), n=2.5, Ea=(2.49,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C4H82+H=C4H7+H2 3.400000e+05 2.500 2.490
|
| 564. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.7 | +7.3 | +7.6 | +7.8 |
|---|
Arrhenius(A=(2.4e+08,'cm^3/(mol*s)'), n=1.65, Ea=(0.327,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C4H82+O=C2H4+CH3CHO 2.400000e+08 1.650 0.327
|
| 565. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.3 | +6.9 | +7.2 | +7.4 |
|---|
Arrhenius(A=(6.2e+06,'cm^3/(mol*s)'), n=2, Ea=(-0.298,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C4H82+OH=C4H7+H2O 6.200000e+06 2.000 -0.298
|
| 566. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -15.6 | -3.9 | -0.1 | +1.9 |
|---|
Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(53.3,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C4H82+O2=C4H7+HO2 5.000000e+13 0.000 53.300
|
| 567. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -0.8 | +3.0 | +4.5 | +5.3 |
|---|
Arrhenius(A=(19000,'cm^3/(mol*s)'), n=2.6, Ea=(13.91,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C4H82+HO2=C4H7+H2O2 1.900000e+04 2.600 13.910
|
| 568. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +1.6 | +3.9 | +4.9 | +5.6 |
|---|
Arrhenius(A=(4.4,'cm^3/(mol*s)'), n=3.5, Ea=(5.675,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C4H82+CH3=C4H7+CH4 4.400000e+00 3.500 5.675
|
| 569. |
+  |
⇔ |
 |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +5.6 | +5.8 | +5.2 | +4.5 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +5.7 | +6.2 | +5.8 | +5.3 |
|---|
Troe(arrheniusHigh=Arrhenius(A=(1.33e+13,'cm^3/(mol*s)'), n=0, Ea=(3.261,'kcal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(6.26e+38,'cm^6/(mol^2*s)'), n=-6.66, Ea=(7,'kcal/mol'), T0=(1,'K')), alpha=1, T3=(1000,'K'), T1=(1310,'K'), T2=(48100,'K'), efficiencies={Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[Ar]"): 0.7, Molecule(smiles="CC"): 3.0, Molecule(smiles="C"): 2.0}) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
H+iC4H8(+M)=iC4H9(+M) 1.330e+13 0.000 3.261
LOW/ 6.260e+38 -6.660 7.000 /
TROE/ 1.000e+00 1e+03 1.31e+03 4.81e+04 /
|
| 570. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.0 | +6.2 | +7.2 | +7.7 |
|---|
Arrhenius(A=(1.2e+06,'cm^3/(mol*s)'), n=2.54, Ea=(6.76,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
H+iC4H8=H2+iC4H7 1.200000e+06 2.540 6.760
|
| 571. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.6 | +6.3 | +6.7 | +6.8 |
|---|
Arrhenius(A=(8e+21,'cm^3/(mol*s)'), n=-2.39, Ea=(11.18,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
H+iC4H8=C3H6+CH3 8.000000e+21 -2.390 11.180
|
| 572. |
+  |
⇔ |
+ +  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.4 | +7.0 | +7.3 | +7.5 |
|---|
Arrhenius(A=(1.2e+08,'cm^3/(mol*s)'), n=1.65, Ea=(0.327,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
O+iC4H8=CH2CO+CH3+CH3 1.200000e+08 1.650 0.327
|
| 573. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.4 | +6.7 | +6.9 | +7.1 |
|---|
Arrhenius(A=(3.5e+07,'cm^3/(mol*s)'), n=1.65, Ea=(-0.972,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
O+iC4H8=HCO+iC3H7 3.500000e+07 1.650 -0.972
|
| 574. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.6 | +6.2 | +6.9 | +7.3 |
|---|
Arrhenius(A=(290000,'cm^3/(mol*s)'), n=2.5, Ea=(3.64,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
O+iC4H8=OH+iC4H7 2.900000e+05 2.500 3.640
|
| 575. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.0 | +6.6 | +6.9 | +7.1 |
|---|
Arrhenius(A=(1.5e+08,'cm^3/(mol*s)'), n=1.53, Ea=(0.775,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
OH+iC4H8=H2O+iC4H7 1.500000e+08 1.530 0.775
|
| 576. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -1.6 | +2.6 | +4.1 | +5.0 |
|---|
Arrhenius(A=(20000,'cm^3/(mol*s)'), n=2.55, Ea=(15.5,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
HO2+iC4H8=H2O2+iC4H7 2.000000e+04 2.550 15.500
|
| 577. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -14.8 | -3.7 | +0.0 | +1.9 |
|---|
Arrhenius(A=(2.7e+13,'cm^3/(mol*s)'), n=0, Ea=(50.9,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
O2+iC4H8=HO2+iC4H7 2.700000e+13 0.000 50.900
|
| 578. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +0.7 | +3.3 | +4.5 | +5.2 |
|---|
Arrhenius(A=(0.91,'cm^3/(mol*s)'), n=3.65, Ea=(7.15,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH3+iC4H8=CH4+iC4H7 9.100000e-01 3.650 7.150
|
| 579. |
+  |
⇔ |
 |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +2.0 | +3.6 | +4.1 | +4.4 |
|---|
Arrhenius(A=(1.5e+11,'cm^3/(mol*s)'), n=0, Ea=(7.3,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2H4+C2H5=pC4H9 1.500000e+11 0.000 7.300
|
| 580. |
+  |
⇔ |
 |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +7.5 | +7.2 | +6.4 | +5.5 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +7.6 | +7.5 | +6.9 | +6.2 |
|---|
Troe(arrheniusHigh=Arrhenius(A=(3.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.01e+48,'cm^6/(mol^2*s)'), n=-9.32, Ea=(5.834,'kcal/mol'), T0=(1,'K')), alpha=0.498, T3=(1310,'K'), T1=(1310,'K'), T2=(50000,'K'), efficiencies={Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[Ar]"): 0.7, Molecule(smiles="CC"): 3.0, Molecule(smiles="C"): 2.0}) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
H+pC4H9(+M)=C4H10(+M) 3.600e+13 0.000 0.000
LOW/ 3.010e+48 -9.320 5.834 /
TROE/ 4.980e-01 1.31e+03 1.31e+03 5e+04 /
|
| 581. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.2 | +7.1 | +7.5 | +7.6 |
|---|
Arrhenius(A=(3.7e+24,'cm^3/(mol*s)'), n=-2.92, Ea=(12.505,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
H+pC4H9=C2H5+C2H5 3.700000e+24 -2.920 12.505
|
| 582. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.3 | +6.3 | +6.3 | +6.3 |
|---|
Arrhenius(A=(1.8e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
H+pC4H9=C4H81+H2 1.800000e+12 0.000 0.000
|
| 583. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +8.0 | +8.0 | +8.0 | +8.0 |
|---|
Arrhenius(A=(9.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
O+pC4H9=CH2O+nC3H7 9.600000e+13 0.000 0.000
|
| 584. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.4 | +7.4 | +7.4 | +7.4 |
|---|
Arrhenius(A=(2.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
OH+pC4H9=C4H81+H2O 2.400000e+13 0.000 0.000
|
| 585. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.4 | +5.4 | +5.4 | +5.4 |
|---|
Arrhenius(A=(2.7e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
O2+pC4H9=C4H81+HO2 2.700000e+11 0.000 0.000
|
| 586. |
+  |
⇔ |
+ +  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.4 | +7.4 | +7.4 | +7.4 |
|---|
Arrhenius(A=(2.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
HO2+pC4H9=CH2O+OH+nC3H7 2.400000e+13 0.000 0.000
|
| 587. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +8.0 | +8.0 | +8.0 | +8.0 |
|---|
Arrhenius(A=(9e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
HCO+pC4H9=C4H10+CO 9.000000e+13 0.000 0.000
|
| 588. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.0 | +7.0 | +7.0 | +7.0 |
|---|
Arrhenius(A=(1.1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH3+pC4H9=C4H81+CH4 1.100000e+13 0.000 0.000
|
| 589. |
+  |
⇔ |
 |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +2.0 | +3.2 | +3.0 | +2.6 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +2.0 | +3.5 | +3.5 | +3.3 |
|---|
Troe(arrheniusHigh=Arrhenius(A=(1.7e+11,'cm^3/(mol*s)'), n=0, Ea=(7.404,'kcal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.31e+28,'cm^6/(mol^2*s)'), n=-4.27, Ea=(1.831,'kcal/mol'), T0=(1,'K')), alpha=0.5651, T3=(534,'K'), T1=(3010,'K'), T2=(0,'K'), efficiencies={Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[Ar]"): 0.7, Molecule(smiles="CC"): 3.0, Molecule(smiles="C"): 2.0}) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C3H6+CH3(+M)=sC4H9(+M) 1.700e+11 0.000 7.404
LOW/ 2.310e+28 -4.270 1.831 /
TROE/ 5.651e-01 534 3.01e+03 0 /
|
| 590. |
+  |
⇔ |
 |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +7.4 | +7.2 | +6.4 | +5.4 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +7.4 | +7.3 | +6.9 | +6.1 |
|---|
Troe(arrheniusHigh=Arrhenius(A=(2.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.7e+58,'cm^6/(mol^2*s)'), n=-12.08, Ea=(11.264,'kcal/mol'), T0=(1,'K')), alpha=0.649, T3=(1210,'K'), T1=(1210,'K'), T2=(13400,'K'), efficiencies={Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[Ar]"): 0.7, Molecule(smiles="CC"): 3.0, Molecule(smiles="C"): 2.0}) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
H+sC4H9(+M)=C4H10(+M) 2.400e+13 0.000 0.000
LOW/ 1.700e+58 -12.080 11.264 /
TROE/ 6.490e-01 1.21e+03 1.21e+03 1.34e+04 /
|
| 591. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.6 | +6.8 | +7.3 | +7.4 |
|---|
Arrhenius(A=(1.4e+28,'cm^3/(mol*s)'), n=-3.94, Ea=(15.916,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
H+sC4H9=C2H5+C2H5 1.400000e+28 -3.940 15.916
|
| 592. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.5 | +6.5 | +6.5 | +6.5 |
|---|
Arrhenius(A=(3.2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
H+sC4H9=C4H81+H2 3.200000e+12 0.000 0.000
|
| 593. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.3 | +6.3 | +6.3 | +6.3 |
|---|
Arrhenius(A=(2.1e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
H+sC4H9=C4H82+H2 2.100000e+12 0.000 0.000
|
| 594. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +8.0 | +8.0 | +8.0 | +8.0 |
|---|
Arrhenius(A=(9.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
O+sC4H9=C2H5+CH3CHO 9.600000e+13 0.000 0.000
|
| 595. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.4 | +7.4 | +7.4 | +7.4 |
|---|
Arrhenius(A=(2.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
OH+sC4H9=C4H81+H2O 2.400000e+13 0.000 0.000
|
| 596. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.2 | +7.2 | +7.2 | +7.2 |
|---|
Arrhenius(A=(1.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
OH+sC4H9=C4H82+H2O 1.600000e+13 0.000 0.000
|
| 597. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.7 | +4.7 | +4.7 | +4.7 |
|---|
Arrhenius(A=(5.1e+10,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
O2+sC4H9=C4H81+HO2 5.100000e+10 0.000 0.000
|
| 598. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.1 | +5.1 | +5.1 | +5.1 |
|---|
Arrhenius(A=(1.2e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
O2+sC4H9=C4H82+HO2 1.200000e+11 0.000 0.000
|
| 599. |
+  |
⇔ |
+ +  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.4 | +7.4 | +7.4 | +7.4 |
|---|
Arrhenius(A=(2.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
HO2+sC4H9=C2H5+CH3CHO+OH 2.400000e+13 0.000 0.000
|
| 600. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +8.1 | +8.1 | +8.1 | +8.1 |
|---|
Arrhenius(A=(1.2e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
HCO+sC4H9=C4H10+CO 1.200000e+14 0.000 0.000
|
| 601. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.5 | +6.3 | +6.2 | +6.1 |
|---|
Arrhenius(A=(2.2e+14,'cm^3/(mol*s)'), n=-0.68, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH3+sC4H9=C4H81+CH4 2.200000e+14 -0.680 0.000
|
| 602. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.3 | +6.1 | +6.0 | +5.9 |
|---|
Arrhenius(A=(1.5e+14,'cm^3/(mol*s)'), n=-0.68, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH3+sC4H9=C4H82+CH4 1.500000e+14 -0.680 0.000
|
| 603. |
+  |
⇔ |
 |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +1.5 | +2.9 | +2.7 | +2.3 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +1.5 | +3.1 | +3.2 | +3.0 |
|---|
Troe(arrheniusHigh=Arrhenius(A=(9.6e+10,'cm^3/(mol*s)'), n=0, Ea=(8.004,'kcal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.3e+28,'cm^6/(mol^2*s)'), n=-4.27, Ea=(2.431,'kcal/mol'), T0=(1,'K')), alpha=0.5651, T3=(534,'K'), T1=(3010,'K'), T2=(0,'K'), efficiencies={Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[Ar]"): 0.7, Molecule(smiles="CC"): 3.0, Molecule(smiles="C"): 2.0}) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C3H6+CH3(+M)=iC4H9(+M) 9.600e+10 0.000 8.004
LOW/ 1.300e+28 -4.270 2.431 /
TROE/ 5.651e-01 534 3.01e+03 0 /
|
| 604. |
+  |
⇔ |
 |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +7.6 | +7.4 | +6.6 | +5.4 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +7.6 | +7.5 | +7.0 | +6.2 |
|---|
Troe(arrheniusHigh=Arrhenius(A=(3.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3.27e+56,'cm^6/(mol^2*s)'), n=-11.74, Ea=(6.431,'kcal/mol'), T0=(1,'K')), alpha=0.506, T3=(1270,'K'), T1=(1270,'K'), T2=(50000,'K'), efficiencies={Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[Ar]"): 0.7, Molecule(smiles="CC"): 3.0, Molecule(smiles="C"): 2.0}) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
H+iC4H9(+M)=iC4H10(+M) 3.600e+13 0.000 0.000
LOW/ 3.270e+56 -11.740 6.431 /
TROE/ 5.060e-01 1.27e+03 1.27e+03 5e+04 /
|
| 605. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +3.7 | +6.9 | +7.5 | +7.6 |
|---|
Arrhenius(A=(1.9e+35,'cm^3/(mol*s)'), n=-5.83, Ea=(22.47,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
H+iC4H9=CH3+iC3H7 1.900000e+35 -5.830 22.470
|
| 606. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.0 | +6.0 | +6.0 | +6.0 |
|---|
Arrhenius(A=(9e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
H+iC4H9=H2+iC4H8 9.000000e+11 0.000 0.000
|
| 607. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +8.0 | +8.0 | +8.0 | +8.0 |
|---|
Arrhenius(A=(9.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
O+iC4H9=CH2O+iC3H7 9.600000e+13 0.000 0.000
|
| 608. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.1 | +7.1 | +7.1 | +7.1 |
|---|
Arrhenius(A=(1.2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
OH+iC4H9=H2O+iC4H8 1.200000e+13 0.000 0.000
|
| 609. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.4 | +4.4 | +4.4 | +4.4 |
|---|
Arrhenius(A=(2.4e+10,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
O2+iC4H9=HO2+iC4H8 2.400000e+10 0.000 0.000
|
| 610. |
+  |
⇔ |
+ +  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.4 | +7.4 | +7.4 | +7.4 |
|---|
Arrhenius(A=(2.41e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
HO2+iC4H9=CH2O+OH+iC3H7 2.410000e+13 0.000 0.000
|
| 611. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.6 | +7.6 | +7.6 | +7.6 |
|---|
Arrhenius(A=(3.6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
HCO+iC4H9=CO+iC4H10 3.600000e+13 0.000 0.000
|
| 612. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.9 | +5.8 | +5.8 | +5.7 |
|---|
Arrhenius(A=(6e+12,'cm^3/(mol*s)'), n=-0.32, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH3+iC4H9=CH4+iC4H8 6.000000e+12 -0.320 0.000
|
| 613. |
 |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -2.8 | +5.2 | +7.2 | +7.7 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -2.8 | +5.5 | +7.8 | +8.6 |
|---|
Troe(arrheniusHigh=Arrhenius(A=(8.3e+13,'s^-1'), n=0, Ea=(38.15,'kcal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.9e+41,'cm^3/(mol*s)'), n=-7.36, Ea=(36.632,'kcal/mol'), T0=(1,'K')), alpha=0.293, T3=(649,'K'), T1=(60000,'K'), T2=(3430,'K'), efficiencies={Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[Ar]"): 0.7, Molecule(smiles="CC"): 3.0, Molecule(smiles="C"): 2.0}) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
tC4H9(+M)=H+iC4H8(+M) 8.300e+13 0.000 38.150
LOW/ 1.900e+41 -7.360 36.632 /
TROE/ 2.930e-01 649 6e+04 3.43e+03 /
|
| 614. |
+  |
⇔ |
 |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +7.4 | +7.3 | +6.8 | +5.9 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +7.4 | +7.4 | +7.2 | +6.5 |
|---|
Troe(arrheniusHigh=Arrhenius(A=(2.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.47e+61,'cm^6/(mol^2*s)'), n=-12.94, Ea=(8,'kcal/mol'), T0=(1,'K')), T3=(1460,'K'), T1=(1000,'K'), T2=(10000,'K'), efficiencies={Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[Ar]"): 0.7, Molecule(smiles="CC"): 3.0, Molecule(smiles="C"): 2.0}) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
H+tC4H9(+M)=iC4H10(+M) 2.400e+13 0.000 0.000
LOW/ 1.470e+61 -12.940 8.000 /
TROE/ 0.000e+00 1.46e+03 1e+03 1e+04 /
|
| 615. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +2.7 | +6.5 | +7.2 | +7.4 |
|---|
Arrhenius(A=(2.6e+36,'cm^3/(mol*s)'), n=-6.12, Ea=(25.64,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
H+tC4H9=CH3+iC3H7 2.600000e+36 -6.120 25.640
|
| 616. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.7 | +6.7 | +6.7 | +6.7 |
|---|
Arrhenius(A=(5.42e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
H+tC4H9=H2+iC4H8 5.420000e+12 0.000 0.000
|
| 617. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +8.3 | +8.3 | +8.3 | +8.3 |
|---|
Arrhenius(A=(1.8e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
O+tC4H9=OH+iC4H8 1.800000e+14 0.000 0.000
|
| 618. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +8.3 | +8.3 | +8.3 | +8.3 |
|---|
Arrhenius(A=(1.8e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
O+tC4H9=CH3+CH3COCH3 1.800000e+14 0.000 0.000
|
| 619. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.3 | +7.3 | +7.3 | +7.3 |
|---|
Arrhenius(A=(1.8e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
OH+tC4H9=H2O+iC4H8 1.800000e+13 0.000 0.000
|
| 620. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.7 | +5.7 | +5.7 | +5.7 |
|---|
Arrhenius(A=(4.8e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
O2+tC4H9=HO2+iC4H8 4.800000e+11 0.000 0.000
|
| 621. |
+  |
⇔ |
+ +  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.3 | +7.3 | +7.3 | +7.3 |
|---|
Arrhenius(A=(1.8e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
HO2+tC4H9=CH3+CH3COCH3+OH 1.800000e+13 0.000 0.000
|
| 622. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.8 | +7.8 | +7.8 | +7.8 |
|---|
Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
HCO+tC4H9=CO+iC4H10 6.000000e+13 0.000 0.000
|
| 623. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.9 | +6.6 | +6.4 | +6.3 |
|---|
Arrhenius(A=(3.8e+15,'cm^3/(mol*s)'), n=-1, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH3+tC4H9=CH4+iC4H8 3.800000e+15 -1.000 0.000
|
| 624. |
+  |
⇔ |
+ +  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.0 | +6.3 | +7.2 | +7.8 |
|---|
Arrhenius(A=(1.3e+06,'cm^3/(mol*s)'), n=2.54, Ea=(6.756,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 23.05
S298 (cal/mol*K) = 37.33
G298 (kcal/mol) = 11.93 |
|
|
! Library reaction: Unclassified
CH3COCH3+H=CH2CO+CH3+H2 1.300000e+06 2.540 6.756
|
| 625. |
+  |
⇔ |
+ +  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.9 | +6.5 | +7.2 | +7.7 |
|---|
Arrhenius(A=(190000,'cm^3/(mol*s)'), n=2.68, Ea=(3.716,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 24.58
S298 (cal/mol*K) = 38.93
G298 (kcal/mol) = 12.98 |
|
|
! Library reaction: Unclassified
CH3COCH3+O=CH2CO+CH3+OH 1.900000e+05 2.680 3.716
|
| 626. |
+  |
⇔ |
+ +  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.0 | +6.7 | +7.1 | +7.3 |
|---|
Arrhenius(A=(3.2e+07,'cm^3/(mol*s)'), n=1.8, Ea=(0.934,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 8.39
S298 (cal/mol*K) = 34.74
G298 (kcal/mol) = -1.97 |
|
|
! Library reaction: Unclassified
CH3COCH3+OH=CH2CO+CH3+H2O 3.200000e+07 1.800 0.934
|
| 627. |
+  |
⇔ |
 |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.4 | +7.2 | +7.1 | +7.0 |
|---|
Arrhenius(A=(4e+15,'cm^3/(mol*s)'), n=-0.8, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -84.62
S298 (cal/mol*K) = -39.62
G298 (kcal/mol) = -72.81 |
|
|
! Library reaction: Unclassified
CH3+CH3CO=CH3COCH3 4.000000e+15 -0.800 0.000
|
| 628. |
+  |
⇔ |
 |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +7.4 | +7.3 | +6.6 | +5.6 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +7.4 | +7.3 | +7.0 | +6.2 |
|---|
Troe(arrheniusHigh=Arrhenius(A=(1.93e+14,'cm^3/(mol*s)'), n=-0.32, Ea=(0,'kcal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.68e+61,'cm^6/(mol^2*s)'), n=-13.24, Ea=(6,'kcal/mol'), T0=(1,'K')), alpha=1, T3=(1000,'K'), T1=(1430,'K'), T2=(5330,'K'), efficiencies={Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[Ar]"): 0.7, Molecule(smiles="CC"): 3.0, Molecule(smiles="C"): 2.0}) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH3+nC3H7(+M)=C4H10(+M) 1.930e+14 -0.320 0.000
LOW/ 2.680e+61 -13.240 6.000 /
TROE/ 1.000e+00 1e+03 1.43e+03 5.33e+03 /
|
| 629. |
+  |
⇔ |
 |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +6.9 | +6.7 | +6.0 | +5.0 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +6.9 | +6.8 | +6.4 | +5.6 |
|---|
Troe(arrheniusHigh=Arrhenius(A=(1.88e+14,'cm^3/(mol*s)'), n=-0.5, Ea=(0,'kcal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.61e+61,'cm^6/(mol^2*s)'), n=-13.42, Ea=(6,'kcal/mol'), T0=(1,'K')), alpha=1, T3=(1000,'K'), T1=(1430,'K'), T2=(5330,'K'), efficiencies={Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[Ar]"): 0.7, Molecule(smiles="CC"): 3.0, Molecule(smiles="C"): 2.0}) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2H5+C2H5(+M)=C4H10(+M) 1.880e+14 -0.500 0.000
LOW/ 2.610e+61 -13.420 6.000 /
TROE/ 1.000e+00 1e+03 1.43e+03 5.33e+03 /
|
| 630. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +3.9 | +6.1 | +7.0 | +7.6 |
|---|
Arrhenius(A=(920000,'cm^3/(mol*s)'), n=2.54, Ea=(6.756,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C4H10+H=H2+pC4H9 9.200000e+05 2.540 6.756
|
| 631. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.9 | +6.6 | +7.4 | +7.8 |
|---|
Arrhenius(A=(2.4e+06,'cm^3/(mol*s)'), n=2.4, Ea=(4.471,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C4H10+H=H2+sC4H9 2.400000e+06 2.400 4.471
|
| 632. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.8 | +6.7 | +7.5 | +8.0 |
|---|
Arrhenius(A=(4.9e+06,'cm^3/(mol*s)'), n=2.4, Ea=(5.5,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C4H10+O=OH+pC4H9 4.900000e+06 2.400 5.500
|
| 633. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.5 | +6.9 | +7.5 | +7.9 |
|---|
Arrhenius(A=(430000,'cm^3/(mol*s)'), n=2.6, Ea=(2.58,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C4H10+O=OH+sC4H9 4.300000e+05 2.600 2.580
|
| 634. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.0 | +6.7 | +7.1 | +7.4 |
|---|
Arrhenius(A=(3.3e+07,'cm^3/(mol*s)'), n=1.8, Ea=(0.954,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C4H10+OH=H2O+pC4H9 3.300000e+07 1.800 0.954
|
| 635. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.4 | +6.9 | +7.2 | +7.4 |
|---|
Arrhenius(A=(5.4e+06,'cm^3/(mol*s)'), n=2, Ea=(-0.596,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C4H10+OH=H2O+sC4H9 5.400000e+06 2.000 -0.596
|
| 636. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -14.7 | -3.5 | +0.2 | +2.0 |
|---|
Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(50.93,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C4H10+O2=HO2+pC4H9 4.000000e+13 0.000 50.930
|
| 637. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -12.9 | -2.5 | +1.0 | +2.7 |
|---|
Arrhenius(A=(8e+13,'cm^3/(mol*s)'), n=0, Ea=(47.59,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C4H10+O2=HO2+sC4H9 8.000000e+13 0.000 47.590
|
| 638. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -1.6 | +2.7 | +4.4 | +5.3 |
|---|
Arrhenius(A=(47600,'cm^3/(mol*s)'), n=2.55, Ea=(16.49,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C4H10+HO2=H2O2+pC4H9 4.760000e+04 2.550 16.490
|
| 639. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -0.8 | +3.0 | +4.5 | +5.3 |
|---|
Arrhenius(A=(19000,'cm^3/(mol*s)'), n=2.6, Ea=(13.91,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C4H10+HO2=H2O2+sC4H9 1.900000e+04 2.600 13.910
|
| 640. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +0.7 | +3.3 | +4.5 | +5.2 |
|---|
Arrhenius(A=(0.903,'cm^3/(mol*s)'), n=3.65, Ea=(7.153,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C4H10+CH3=CH4+pC4H9 9.030000e-01 3.650 7.153
|
| 641. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +1.4 | +3.7 | +4.7 | +5.3 |
|---|
Arrhenius(A=(3,'cm^3/(mol*s)'), n=3.46, Ea=(5.48,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C4H10+CH3=CH4+sC4H9 3.000000e+00 3.460 5.480
|
| 642. |
+  |
⇔ |
 |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +7.3 | +7.1 | +6.8 | +5.8 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +7.3 | +7.1 | +6.9 | +6.5 |
|---|
Troe(arrheniusHigh=Arrhenius(A=(1.4e+15,'cm^3/(mol*s)'), n=-0.68, Ea=(0,'kcal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(4.16e+61,'cm^6/(mol^2*s)'), n=-13.33, Ea=(3.903,'kcal/mol'), T0=(1,'K')), alpha=0.9311, T3=(1270,'K'), T1=(5470,'K'), T2=(0,'K'), efficiencies={Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[Ar]"): 0.7, Molecule(smiles="CC"): 3.0, Molecule(smiles="C"): 2.0}) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH3+iC3H7(+M)=iC4H10(+M) 1.400e+15 -0.680 0.000
LOW/ 4.160e+61 -13.330 3.903 /
TROE/ 9.311e-01 1.27e+03 5.47e+03 0 /
|
| 643. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.2 | +6.4 | +7.3 | +7.9 |
|---|
Arrhenius(A=(1.8e+06,'cm^3/(mol*s)'), n=2.54, Ea=(6.76,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
H+iC4H10=H2+iC4H9 1.800000e+06 2.540 6.760
|
| 644. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.1 | +6.4 | +7.0 | +7.4 |
|---|
Arrhenius(A=(600000,'cm^3/(mol*s)'), n=2.4, Ea=(2.58,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
H+iC4H10=H2+tC4H9 6.000000e+05 2.400 2.580
|
| 645. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.8 | +6.3 | +7.0 | +7.5 |
|---|
Arrhenius(A=(430000,'cm^3/(mol*s)'), n=2.5, Ea=(3.64,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
O+iC4H10=OH+iC4H9 4.300000e+05 2.500 3.640
|
| 646. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.5 | +6.5 | +7.0 | +7.3 |
|---|
Arrhenius(A=(157000,'cm^3/(mol*s)'), n=2.5, Ea=(1.11,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
O+iC4H10=OH+tC4H9 1.570000e+05 2.500 1.110
|
| 647. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.2 | +6.8 | +7.1 | +7.3 |
|---|
Arrhenius(A=(2.3e+08,'cm^3/(mol*s)'), n=1.53, Ea=(0.775,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
OH+iC4H10=H2O+iC4H9 2.300000e+08 1.530 0.775
|
| 648. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.1 | +6.3 | +6.4 | +6.4 |
|---|
Arrhenius(A=(5.73e+10,'cm^3/(mol*s)'), n=0.51, Ea=(0.064,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
OH+iC4H10=H2O+tC4H9 5.730000e+10 0.510 0.064
|
| 649. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -1.4 | +2.7 | +4.3 | +5.2 |
|---|
Arrhenius(A=(30000,'cm^3/(mol*s)'), n=2.55, Ea=(15.5,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
HO2+iC4H10=H2O2+iC4H9 3.000000e+04 2.550 15.500
|
| 650. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -0.2 | +2.9 | +4.1 | +4.8 |
|---|
Arrhenius(A=(3600,'cm^3/(mol*s)'), n=2.55, Ea=(10.5,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
HO2+iC4H10=H2O2+tC4H9 3.600000e+03 2.550 10.500
|
| 651. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -14.6 | -3.5 | +0.2 | +2.0 |
|---|
Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(50.9,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
O2+iC4H10=HO2+iC4H9 4.000000e+13 0.000 50.900
|
| 652. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -11.6 | -2.0 | +1.2 | +2.8 |
|---|
Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(44,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
O2+iC4H10=HO2+tC4H9 4.000000e+13 0.000 44.000
|
| 653. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +0.9 | +3.5 | +4.7 | +5.4 |
|---|
Arrhenius(A=(1.36,'cm^3/(mol*s)'), n=3.65, Ea=(7.15,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH3+iC4H10=CH4+iC4H9 1.360000e+00 3.650 7.150
|
| 654. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +1.3 | +3.3 | +4.3 | +4.9 |
|---|
Arrhenius(A=(0.9,'cm^3/(mol*s)'), n=3.46, Ea=(4.6,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH3+iC4H10=CH4+tC4H9 9.000000e-01 3.460 4.600
|
| 655. |
+  |
⇔ |
 |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.0 | +6.9 | +6.8 | +6.6 |
|---|
Arrhenius(A=(1.1e+30,'cm^3/(mol*s)'), n=-4.92, Ea=(10.8,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C6H2+H=C6H3 1.100000e+30 -4.920 10.800
|
| 656. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.9 | +7.4 | +7.8 | +7.9 |
|---|
Arrhenius(A=(2.8e+23,'cm^3/(mol*s)'), n=-2.55, Ea=(10.78,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C6H3+H=C2H2+C4H2 2.800000e+23 -2.550 10.780
|
| 657. |
+  |
⇔ |
 |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.9 | +7.9 | +7.1 | +6.5 |
|---|
Arrhenius(A=(3.4e+43,'cm^3/(mol*s)'), n=-9.01, Ea=(12.12,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C6H3+H=l-C6H4 3.400000e+43 -9.010 12.120
|
| 658. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.5 | +7.5 | +7.5 | +7.5 |
|---|
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C6H3+H=C6H2+H2 3.000000e+13 0.000 0.000
|
| 659. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.6 | +6.6 | +6.6 | +6.6 |
|---|
Arrhenius(A=(4e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C6H3+OH=C6H2+H2O 4.000000e+12 0.000 0.000
|
| 660. |
+  |
⇔ |
 |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.3 | +6.2 | +5.0 | +3.7 |
|---|
Arrhenius(A=(1.7e+78,'cm^3/(mol*s)'), n=-19.72, Ea=(31.4,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
H+l-C6H4=C6H5 1.700000e+78 -19.720 31.400
|
| 661. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +1.5 | +5.5 | +6.0 | +5.8 |
|---|
Arrhenius(A=(1.4e+54,'cm^3/(mol*s)'), n=-11.7, Ea=(34.5,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
H+l-C6H4=H+o-C6H4 1.400000e+54 -11.700 34.500
|
| 662. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +2.9 | +5.7 | +6.8 | +7.5 |
|---|
Arrhenius(A=(1.33e+06,'cm^3/(mol*s)'), n=2.53, Ea=(9.24,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
H+l-C6H4=C6H3+H2 1.330000e+06 2.530 9.240
|
| 663. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.7 | +6.4 | +6.8 | +7.0 |
|---|
Arrhenius(A=(3.1e+06,'cm^3/(mol*s)'), n=2, Ea=(0.43,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
OH+l-C6H4=C6H3+H2O 3.100000e+06 2.000 0.430
|
| 664. |
+  |
⇔ |
 |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -9.1 | -0.1 | +1.5 | +1.5 |
|---|
Arrhenius(A=(5e+78,'cm^3/(mol*s)'), n=-19.31, Ea=(67.92,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2H2+C4H2=o-C6H4 5.000000e+78 -19.310 67.920
|
| 665. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.0 | +7.0 | +7.0 | +7.0 |
|---|
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
OH+o-C6H4=C5H5+CO 1.000000e+13 0.000 0.000
|
| 666. |
+  |
⇔ |
 |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.1 | +7.1 | +7.1 | +7.1 |
|---|
Arrhenius(A=(1.38e+13,'cm^3/(mol*s)'), n=0, Ea=(0.046,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C6H5+CH3=C6H5CH3 1.380000e+13 0.000 0.046
|
| 667. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -10.3 | -0.9 | +2.2 | +3.8 |
|---|
Arrhenius(A=(3e+14,'cm^3/(mol*s)'), n=0, Ea=(42.992,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 41.36
S298 (cal/mol*K) = 5.95
G298 (kcal/mol) = 39.59 |
|
|
! Library reaction: Unclassified
C6H5CH3+O2=C6H5CH2+HO2 3.000000e+14 0.000 42.992
|
| 668. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.0 | +6.6 | +6.8 | +6.9 |
|---|
Arrhenius(A=(1.62e+13,'cm^3/(mol*s)'), n=0, Ea=(2.77,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -28.41
S298 (cal/mol*K) = 1.45
G298 (kcal/mol) = -28.84 |
|
|
! Library reaction: Unclassified
C6H5CH3+OH=C6H5CH2+H2O 1.620000e+13 0.000 2.770
|
| 669. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.3 | +6.1 | +6.4 | +6.7 |
|---|
Arrhenius(A=(1.333e+08,'cm^3/(mol*s)'), n=1.42, Ea=(1.45,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C6H5CH3+OH=C6H4CH3+H2O 1.333000e+08 1.420 1.450
|
| 670. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.4 | +6.3 | +6.9 | +7.2 |
|---|
Arrhenius(A=(1.259e+14,'cm^3/(mol*s)'), n=0, Ea=(8.359,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -13.74
S298 (cal/mol*K) = 4.04
G298 (kcal/mol) = -14.95 |
|
|
! Library reaction: Unclassified
C6H5CH3+H=C6H5CH2+H2 1.259000e+14 0.000 8.359
|
| 671. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.3 | +5.9 | +6.6 | +7.0 |
|---|
Arrhenius(A=(1.93e+06,'cm^3/(mol*s)'), n=2.17, Ea=(4.163,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C6H5CH3+H=C6H6+CH3 1.930000e+06 2.170 4.163
|
| 672. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.8 | +6.6 | +6.9 | +7.0 |
|---|
Arrhenius(A=(2.6e+13,'cm^3/(mol*s)'), n=0, Ea=(3.795,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C6H5CH3+O=H+OC6H4CH3 2.600000e+13 0.000 3.795
|
| 673. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +1.3 | +3.4 | +4.1 | +4.5 |
|---|
Arrhenius(A=(3.16e+11,'cm^3/(mol*s)'), n=0, Ea=(9.5,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -14.58
S298 (cal/mol*K) = -1.60
G298 (kcal/mol) = -14.10 |
|
|
! Library reaction: Unclassified
C6H5CH3+CH3=C6H5CH2+CH4 3.160000e+11 0.000 9.500
|
| 674. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.4 | +5.4 | +5.7 | +5.8 |
|---|
Arrhenius(A=(2.103e+12,'cm^3/(mol*s)'), n=0, Ea=(4.4,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C6H5+C6H5CH3=C6H5CH2+C6H6 2.103000e+12 0.000 4.400
|
| 675. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -0.6 | +2.5 | +3.5 | +4.1 |
|---|
Arrhenius(A=(3.975e+11,'cm^3/(mol*s)'), n=0, Ea=(14.069,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 2.88
S298 (cal/mol*K) = 1.52
G298 (kcal/mol) = 2.43 |
|
|
! Library reaction: Unclassified
C6H5CH3+HO2=C6H5CH2+H2O2 3.975000e+11 0.000 14.069
|
| 676. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -5.9 | +0.4 | +2.5 | +3.6 |
|---|
Arrhenius(A=(5.42e+12,'cm^3/(mol*s)'), n=0, Ea=(28.81,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C6H5CH3+HO2=C6H4CH3+H2O2 5.420000e+12 0.000 28.810
|
| 677. |
+  |
⇔ |
 |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +8.0 | +8.0 | +7.8 | +7.2 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +8.0 | +8.0 | +7.9 | +7.6 |
|---|
Troe(arrheniusHigh=Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1.1e+103,'cm^6/(mol^2*s)'), n=-24.63, Ea=(14.59,'kcal/mol'), T0=(1,'K')), alpha=0.431, T3=(383,'K'), T1=(152,'K'), T2=(4730,'K'), efficiencies={Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="CC"): 3.0, Molecule(smiles="C"): 2.0}) |
|
H298 (kcal/mol) = -90.46
S298 (cal/mol*K) = -27.64
G298 (kcal/mol) = -82.22 |
|
|
! Library reaction: Unclassified
C6H5CH2+H(+M)=C6H5CH3(+M) 1.000e+14 0.000 0.000
LOW/ 1.100e+103 -24.630 14.590 /
TROE/ 4.310e-01 383 152 4.73e+03 /
|
| 678. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -5.7 | +4.2 | +6.5 | +7.1 |
|---|
Arrhenius(A=(1.5e+66,'cm^3/(mol*s)'), n=-13.94, Ea=(64.58,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C6H5CH2+H=C6H5+CH3 1.500000e+66 -13.940 64.580
|
| 679. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +8.6 | +8.6 | +8.6 | +8.6 |
|---|
Arrhenius(A=(4e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C6H5CH2+O=C6H5CHO+H 4.000000e+14 0.000 0.000
|
| 680. |
+  |
⇔ |
 |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.3 | +7.3 | +7.3 | +7.3 |
|---|
Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -83.28
S298 (cal/mol*K) = -41.65
G298 (kcal/mol) = -70.87 |
|
|
! Library reaction: Unclassified
C6H5CH2+OH=C6H5CH2OH 2.000000e+13 0.000 0.000
|
| 681. |
+  |
⇔ |
+ +  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.7 | +6.7 | +6.7 | +6.7 |
|---|
Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C6H5CH2+HO2=C6H5CHO+H+OH 5.000000e+12 0.000 0.000
|
| 682. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +0.9 | +2.9 | +3.6 | +4.0 |
|---|
Arrhenius(A=(1.05e+11,'cm^3/(mol*s)'), n=0, Ea=(9.5,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C6H5CH2+C6H5OH=C6H5CH3+C6H5O 1.050000e+11 0.000 9.500
|
| 683. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +0.9 | +2.9 | +3.6 | +4.0 |
|---|
Arrhenius(A=(1.05e+11,'cm^3/(mol*s)'), n=0, Ea=(9.5,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C6H5CH2+HOC6H4CH3=C6H5CH3+OC6H4CH3 1.050000e+11 0.000 9.500
|
| 684. |
+  |
⇔ |
+ +  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.7 | +6.7 | +6.7 | +6.7 |
|---|
Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C6H5CH2OH+OH=C6H5CHO+H+H2O 5.000000e+12 0.000 0.000
|
| 685. |
+  |
⇔ |
+ +  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.3 | +6.1 | +6.7 | +7.0 |
|---|
Arrhenius(A=(8e+13,'cm^3/(mol*s)'), n=0, Ea=(8.235,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C6H5CH2OH+H=C6H5CHO+H2+H 8.000000e+13 0.000 8.235
|
| 686. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.8 | +6.0 | +6.3 | +6.5 |
|---|
Arrhenius(A=(1.2e+13,'cm^3/(mol*s)'), n=0, Ea=(5.148,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C6H5CH2OH+H=C6H6+CH2OH 1.200000e+13 0.000 5.148
|
| 687. |
+  |
⇔ |
+ +  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.2 | +5.2 | +5.5 | +5.7 |
|---|
Arrhenius(A=(1.4e+12,'cm^3/(mol*s)'), n=0, Ea=(4.4,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C6H5+C6H5CH2OH=C6H5CHO+C6H6+H 1.400000e+12 0.000 4.400
|
| 688. |
+  |
⇔ |
 |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.0 | +7.0 | +7.0 | +7.0 |
|---|
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C6H5+HCO=C6H5CHO 1.000000e+13 0.000 0.000
|
| 689. |
 |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -22.4 | -3.4 | +2.9 | +6.1 |
|---|
Arrhenius(A=(3.98e+15,'s^-1'), n=0, Ea=(86.9,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C6H5CHO=C6H5CO+H 3.980000e+15 0.000 86.900
|
| 690. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -10.0 | -1.5 | +1.3 | +2.8 |
|---|
Arrhenius(A=(1.02e+13,'cm^3/(mol*s)'), n=0, Ea=(38.95,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C6H5CHO+O2=C6H5CO+HO2 1.020000e+13 0.000 38.950
|
| 691. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.8 | +6.8 | +6.9 | +6.9 |
|---|
Arrhenius(A=(2.35e+10,'cm^3/(mol*s)'), n=0.73, Ea=(-1.11,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C6H5CHO+OH=C6H5CO+H2O 2.350000e+10 0.730 -1.110
|
| 692. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.7 | +6.6 | +6.9 | +7.2 |
|---|
Arrhenius(A=(4.1e+09,'cm^3/(mol*s)'), n=1.16, Ea=(2.4,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C6H5CHO+H=C6H5CO+H2 4.100000e+09 1.160 2.400
|
| 693. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.3 | +5.9 | +6.6 | +7.0 |
|---|
Arrhenius(A=(1.93e+06,'cm^3/(mol*s)'), n=2.17, Ea=(4.163,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C6H5CHO+H=C6H6+HCO 1.930000e+06 2.170 4.163
|
| 694. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.0 | +6.4 | +6.5 | +6.6 |
|---|
Arrhenius(A=(5.8e+12,'cm^3/(mol*s)'), n=0, Ea=(1.8,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C6H5CHO+O=C6H5CO+OH 5.800000e+12 0.000 1.800
|
| 695. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +2.3 | +4.6 | +5.7 | +6.5 |
|---|
Arrhenius(A=(2e-06,'cm^3/(mol*s)'), n=5.6, Ea=(2.46,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C6H5CH2+C6H5CHO=C6H5CH3+C6H5CO 2.000000e-06 5.600 2.460
|
| 696. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +2.3 | +4.6 | +5.7 | +6.5 |
|---|
Arrhenius(A=(2e-06,'cm^3/(mol*s)'), n=5.6, Ea=(2.46,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C6H5CHO+CH3=C6H5CO+CH4 2.000000e-06 5.600 2.460
|
| 697. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.4 | +5.4 | +5.7 | +5.8 |
|---|
Arrhenius(A=(2.103e+12,'cm^3/(mol*s)'), n=0, Ea=(4.4,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C6H5+C6H5CHO=C6H5CO+C6H6 2.103000e+12 0.000 4.400
|
| 698. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +1.7 | +3.5 | +4.1 | +4.4 |
|---|
Arrhenius(A=(1.8e+11,'cm^3/(mol*s)'), n=0, Ea=(8.226,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C6H5CO+H2O2=C6H5CHO+HO2 1.800000e+11 0.000 8.226
|
| 699. |
+  |
⇔ |
 |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +8.0 | +8.0 | +7.8 | +7.1 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +8.0 | +8.0 | +7.9 | +7.5 |
|---|
Troe(arrheniusHigh=Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(4e+93,'cm^6/(mol^2*s)'), n=-21.84, Ea=(13.88,'kcal/mol'), T0=(1,'K')), alpha=0.043, T3=(304,'K'), T1=(60000,'K'), T2=(5900,'K'), efficiencies={Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="C"): 2.0}) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
H+OC6H4CH3(+M)=HOC6H4CH3(+M) 1.000e+14 0.000 0.000
LOW/ 4.000e+93 -21.840 13.880 /
TROE/ 4.300e-02 304 6e+04 5.9e+03 /
|
| 700. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.3 | +5.9 | +6.6 | +7.0 |
|---|
Arrhenius(A=(1.93e+06,'cm^3/(mol*s)'), n=2.17, Ea=(4.163,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
H+OC6H4CH3=C6H5O+CH3 1.930000e+06 2.170 4.163
|
| 701. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.9 | +7.9 | +7.9 | +7.9 |
|---|
Arrhenius(A=(8e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
O+OC6H4CH3=C6H4O2+CH3 8.000000e+13 0.000 0.000
|
| 702. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.8 | +6.8 | +6.8 | +6.8 |
|---|
Arrhenius(A=(6e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
HOC6H4CH3+OH=H2O+OC6H4CH3 6.000000e+12 0.000 0.000
|
| 703. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +2.6 | +5.4 | +6.3 | +6.7 |
|---|
Arrhenius(A=(1.15e+14,'cm^3/(mol*s)'), n=0, Ea=(12.4,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
H+HOC6H4CH3=H2+OC6H4CH3 1.150000e+14 0.000 12.400
|
| 704. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +3.9 | +5.6 | +6.2 | +6.5 |
|---|
Arrhenius(A=(2.21e+13,'cm^3/(mol*s)'), n=0, Ea=(7.91,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.44
S298 (cal/mol*K) = 7.96
G298 (kcal/mol) = -1.93 |
|
|
! Library reaction: Unclassified
H+HOC6H4CH3=C6H5CH3+OH 2.210000e+13 0.000 7.910
|
| 705. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.8 | +6.0 | +6.3 | +6.5 |
|---|
Arrhenius(A=(1.2e+13,'cm^3/(mol*s)'), n=0, Ea=(5.148,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
H+HOC6H4CH3=C6H5OH+CH3 1.200000e+13 0.000 5.148
|
| 706. |
 |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +2.0 | +8.4 | +10.5 | +11.6 |
|---|
Arrhenius(A=(5.27e+14,'s^-1'), n=0, Ea=(29.013,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C6H5CO=C6H5+CO 5.270000e+14 0.000 29.013
|
| 707. |
+  |
⇔ |
 |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +8.0 | +8.0 | +7.9 | +7.6 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +8.0 | +8.0 | +7.9 | +7.8 |
|---|
Troe(arrheniusHigh=Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(6.6e+75,'cm^6/(mol^2*s)'), n=-16.3, Ea=(7,'kcal/mol'), T0=(1,'K')), alpha=1, T3=(0.1,'K'), T1=(585,'K'), T2=(6110,'K'), efficiencies={Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="C"): 2.0}) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C6H5+H(+M)=C6H6(+M) 1.000e+14 0.000 0.000
LOW/ 6.600e+75 -16.300 7.000 /
TROE/ 1.000e+00 0.1 585 6.11e+03 /
|
| 708. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.3 | +6.2 | +6.7 | +7.0 |
|---|
Arrhenius(A=(398500,'cm^3/(mol*s)'), n=2.286, Ea=(1.058,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C6H6+OH=C6H5+H2O 3.985000e+05 2.286 1.058
|
| 709. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +2.5 | +4.8 | +5.6 | +6.0 |
|---|
Arrhenius(A=(1.3e+13,'cm^3/(mol*s)'), n=0, Ea=(10.6,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C6H6+OH=C6H5OH+H 1.300000e+13 0.000 10.600
|
| 710. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.0 | +6.1 | +6.4 | +6.6 |
|---|
Arrhenius(A=(1.39e+13,'cm^3/(mol*s)'), n=0, Ea=(4.91,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C6H6+O=C6H5O+H 1.390000e+13 0.000 4.910
|
| 711. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.2 | +6.2 | +6.5 | +6.6 |
|---|
Arrhenius(A=(1.39e+13,'cm^3/(mol*s)'), n=0, Ea=(4.53,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C6H6+O=C5H5+HCO 1.390000e+13 0.000 4.530
|
| 712. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +2.6 | +4.7 | +5.6 | +6.1 |
|---|
Arrhenius(A=(57070,'cm^3/(mol*s)'), n=2.43, Ea=(6.273,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C6H5+H2=C6H6+H 5.707000e+04 2.430 6.273
|
| 713. |
 |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -19.5 | -2.5 | +3.1 | +5.4 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -19.5 | -2.4 | +3.2 | +5.8 |
|---|
Troe(arrheniusHigh=Arrhenius(A=(4.3e+12,'s^-1'), n=0.616, Ea=(77.313,'kcal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1e+84,'cm^3/(mol*s)'), n=-18.866, Ea=(90.064,'kcal/mol'), T0=(1,'K')), alpha=0.902, T3=(696,'K'), T1=(358,'K'), T2=(3860,'K'), efficiencies={Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="C"): 2.0}) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C6H5(+M)=H+o-C6H4(+M) 4.300e+12 0.616 77.313
LOW/ 1.000e+84 -18.866 90.064 /
TROE/ 9.020e-01 696 358 3.86e+03 /
|
| 714. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -2.4 | +3.2 | +5.2 | +6.3 |
|---|
Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=1.1, Ea=(24.5,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C6H5+H=H2+o-C6H4 2.000000e+11 1.100 24.500
|
| 715. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.7 | +6.1 | +6.5 | +6.7 |
|---|
Arrhenius(A=(2.6e+13,'cm^3/(mol*s)'), n=0, Ea=(6.12,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C6H5+O2=C6H5O+O 2.600000e+13 0.000 6.120
|
| 716. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +3.6 | +5.5 | +6.2 | +6.5 |
|---|
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(8.98,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C6H5+O2=C6H4O2+H 3.000000e+13 0.000 8.980
|
| 717. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +8.0 | +8.0 | +8.0 | +8.0 |
|---|
Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C6H5+O=C5H5+CO 1.000000e+14 0.000 0.000
|
| 718. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.5 | +7.5 | +7.5 | +7.5 |
|---|
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C6H5+OH=C6H5O+H 3.000000e+13 0.000 0.000
|
| 719. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.5 | +7.5 | +7.5 | +7.5 |
|---|
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C6H5+HO2=C6H5O+OH 3.000000e+13 0.000 0.000
|
| 720. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.0 | +6.0 | +6.0 | +6.0 |
|---|
Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C6H5+HO2=C6H6+O2 1.000000e+12 0.000 0.000
|
| 721. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +1.6 | +4.2 | +5.3 | +6.1 |
|---|
Arrhenius(A=(0.00389,'cm^3/(mol*s)'), n=4.57, Ea=(5.256,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C6H5+CH4=C6H6+CH3 3.890000e-03 4.570 5.256
|
| 722. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +3.4 | +4.4 | +4.7 | +4.8 |
|---|
Arrhenius(A=(2.1e+11,'cm^3/(mol*s)'), n=0, Ea=(4.443,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2H6+C6H5=C2H5+C6H6 2.100000e+11 0.000 4.443
|
| 723. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.8 | +5.5 | +5.9 | +6.2 |
|---|
Arrhenius(A=(85500,'cm^3/(mol*s)'), n=2.19, Ea=(0.038,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C6H5+CH2O=C6H6+HCO 8.550000e+04 2.190 0.038
|
| 724. |
 |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -13.9 | -1.0 | +3.3 | +5.4 |
|---|
Arrhenius(A=(7.4e+11,'s^-1'), n=0, Ea=(59,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C6H4O2=C5H4O+CO 7.400000e+11 0.000 59.000
|
| 725. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.8 | +7.1 | +7.7 | +8.0 |
|---|
Arrhenius(A=(4.3e+09,'cm^3/(mol*s)'), n=1.45, Ea=(3.9,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C6H4O2+H=C5H5O(1,3)+CO 4.300000e+09 1.450 3.900
|
| 726. |
+  |
⇔ |
+ + +  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.3 | +6.4 | +6.7 | +6.9 |
|---|
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(5,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C6H4O2+O=C2H2+CH2CO+CO+CO 3.000000e+13 0.000 5.000
|
| 727. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +1.8 | +4.4 | +5.3 | +5.7 |
|---|
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(12,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C6H5O+H=C5H5+HCO 1.000000e+13 0.000 12.000
|
| 728. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.7 | +7.7 | +7.7 | +7.7 |
|---|
Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -59.33
S298 (cal/mol*K) = 10.81
G298 (kcal/mol) = -62.55 |
|
|
! Library reaction: Unclassified
C6H5O+H=C5H6+CO 5.000000e+13 0.000 0.000
|
| 729. |
 |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -9.8 | +2.5 | +5.7 | +6.8 |
|---|
Arrhenius(A=(3.76e+54,'s^-1'), n=-12.06, Ea=(72.8,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C6H5O=C5H5+CO 3.760000e+54 -12.060 72.800
|
| 730. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.3 | +5.7 | +5.8 | +5.9 |
|---|
Arrhenius(A=(2.6e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0.795,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C6H5O+O=C6H4O2+H 2.600000e+10 0.470 0.795
|
| 731. |
 |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -14.6 | -1.3 | +3.1 | +5.4 |
|---|
Arrhenius(A=(1e+12,'s^-1'), n=0, Ea=(60.808,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C6H5OH=C5H6+CO 1.000000e+12 0.000 60.808
|
| 732. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.4 | +6.8 | +7.0 | +7.2 |
|---|
Arrhenius(A=(2.95e+06,'cm^3/(mol*s)'), n=2, Ea=(-1.312,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C6H5OH+OH=C6H5O+H2O 2.950000e+06 2.000 -1.312
|
| 733. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +2.6 | +5.4 | +6.3 | +6.7 |
|---|
Arrhenius(A=(1.15e+14,'cm^3/(mol*s)'), n=0, Ea=(12.398,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C6H5OH+H=C6H5O+H2 1.150000e+14 0.000 12.398
|
| 734. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.2 | +5.8 | +6.4 | +6.6 |
|---|
Arrhenius(A=(2.81e+13,'cm^3/(mol*s)'), n=0, Ea=(7.352,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C6H5OH+O=C6H5O+OH 2.810000e+13 0.000 7.352
|
| 735. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.8 | +6.8 | +6.8 | +6.8 |
|---|
Arrhenius(A=(6e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2H3+C6H5OH=C2H4+C6H5O 6.000000e+12 0.000 0.000
|
| 736. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.8 | +6.8 | +6.8 | +6.8 |
|---|
Arrhenius(A=(6e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C6H5OH+nC4H5=C4H6+C6H5O 6.000000e+12 0.000 0.000
|
| 737. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.8 | +5.7 | +6.1 | +6.2 |
|---|
Arrhenius(A=(4.91e+12,'cm^3/(mol*s)'), n=0, Ea=(4.4,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C6H5+C6H5OH=C6H5O+C6H6 4.910000e+12 0.000 4.400
|
| 738. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -0.2 | +5.2 | +6.5 | +6.9 |
|---|
Arrhenius(A=(7.74e+36,'cm^3/(mol*s)'), n=-6.18, Ea=(32.89,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C5H6+H=C2H2+aC3H5 7.740000e+36 -6.180 32.890
|
| 739. |
+  |
⇔ |
 |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -2.3 | +6.0 | +6.3 | +5.3 |
|---|
Arrhenius(A=(8.27e+126,'cm^3/(mol*s)'), n=-32.3, Ea=(82.348,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C5H6+H=lC5H7 8.270000e+126 -32.300 82.348
|
| 740. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.7 | +6.4 | +7.1 | +7.5 |
|---|
Arrhenius(A=(3.03e+08,'cm^3/(mol*s)'), n=1.71, Ea=(5.59,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C5H6+H=C5H5+H2 3.030000e+08 1.710 5.590
|
| 741. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.5 | +6.6 | +7.1 | +7.5 |
|---|
Arrhenius(A=(47700,'cm^3/(mol*s)'), n=2.71, Ea=(1.106,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C5H6+O=C5H5+OH 4.770000e+04 2.710 1.106
|
| 742. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.7 | +6.8 | +6.8 | +6.8 |
|---|
MultiArrhenius(arrhenius=[Arrhenius(A=(8.91e+12,'cm^3/(mol*s)'), n=-0.15, Ea=(0.59,'kcal/mol'), T0=(1,'K')), Arrhenius(A=(5.6e+12,'cm^3/(mol*s)'), n=-0.06, Ea=(0.2,'kcal/mol'), T0=(1,'K'))]) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C5H6+O=C5H5O(1,3)+H 8.910000e+12 -0.150 0.590
DUPLICATE
! Library reaction: Unclassified
C5H6+O=C5H5O(1,3)+H 5.600000e+12 -0.060 0.200
DUPLICATE
|
| 744. |
+  |
⇔ |
+ +  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +1.5 | +5.4 | +5.9 | +5.7 |
|---|
Arrhenius(A=(8.7e+51,'cm^3/(mol*s)'), n=-11.09, Ea=(33.24,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C5H6+O=CO+H+nC4H5 8.700000e+51 -11.090 33.240
|
| 745. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.9 | +6.5 | +6.8 | +7.1 |
|---|
Arrhenius(A=(3.08e+06,'cm^3/(mol*s)'), n=2, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C5H6+OH=C5H5+H2O 3.080000e+06 2.000 0.000
|
| 746. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -0.6 | +3.0 | +4.4 | +5.2 |
|---|
Arrhenius(A=(11000,'cm^3/(mol*s)'), n=2.6, Ea=(12.9,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C5H6+HO2=C5H5+H2O2 1.100000e+04 2.600 12.900
|
| 747. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -8.6 | -0.5 | +2.2 | +3.5 |
|---|
Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(37.15,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C5H6+O2=C5H5+HO2 4.000000e+13 0.000 37.150
|
| 748. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +0.2 | +4.2 | +5.7 | +6.6 |
|---|
Arrhenius(A=(1.08e+08,'cm^3/(mol*s)'), n=1.9, Ea=(16,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C5H6+HCO=C5H5+CH2O 1.080000e+08 1.900 16.000
|
| 749. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.1 | +5.3 | +6.0 | +6.5 |
|---|
Arrhenius(A=(0.18,'cm^3/(mol*s)'), n=4, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C5H6+CH3=C5H5+CH4 1.800000e-01 4.000 0.000
|
| 750. |
+  |
⇔ |
 |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +8.0 | +7.9 | +7.5 | +6.5 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +8.0 | +8.0 | +7.7 | +7.1 |
|---|
Troe(arrheniusHigh=Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(4.4e+80,'cm^6/(mol^2*s)'), n=-18.28, Ea=(12.994,'kcal/mol'), T0=(1,'K')), alpha=0.068, T3=(401,'K'), T1=(4140,'K'), T2=(5500,'K'), efficiencies={Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="C"): 2.0}) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C5H5+H(+M)=C5H6(+M) 1.000e+14 0.000 0.000
LOW/ 4.400e+80 -18.280 12.994 /
TROE/ 6.800e-02 401 4.14e+03 5.5e+03 /
|
| 751. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -13.4 | -3.0 | +0.5 | +2.2 |
|---|
Arrhenius(A=(7.78e+15,'cm^3/(mol*s)'), n=-0.73, Ea=(48.74,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C5H5+O2=C5H5O(2,4)+O 7.780000e+15 -0.730 48.740
|
| 752. |
+  |
⇔ |
.png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.5 | +3.4 | +3.2 | +3.3 |
|---|
Arrhenius(A=(1.12e-12,'cm^3/(mol*s)'), n=5.87, Ea=(-17.31,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C5H5+O=C5H5O(2,4) 1.120000e-12 5.870 -17.310
|
| 753. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.7 | +7.7 | +7.7 | +7.7 |
|---|
Arrhenius(A=(5.81e+13,'cm^3/(mol*s)'), n=-0.02, Ea=(0.02,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C5H5+O=C5H4O+H 5.810000e+13 -0.020 0.020
|
| 754. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.9 | +6.9 | +6.9 | +6.9 |
|---|
Arrhenius(A=(3.2e+13,'cm^3/(mol*s)'), n=-0.17, Ea=(0.44,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C5H5+O=CO+nC4H5 3.200000e+13 -0.170 0.440
|
| 755. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -2.5 | +4.4 | +5.8 | +6.1 |
|---|
Arrhenius(A=(3.51e+57,'cm^3/(mol*s)'), n=-12.18, Ea=(48.35,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C5H5+OH=C5H4OH+H 3.510000e+57 -12.180 48.350
|
| 756. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -8.1 | +1.3 | +3.6 | +4.4 |
|---|
Arrhenius(A=(1.36e+51,'cm^3/(mol*s)'), n=-10.46, Ea=(57.1,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C5H5+OH=C5H5O(2,4)+H 1.360000e+51 -10.460 57.100
|
| 757. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.0 | +7.2 | +7.2 | +7.0 |
|---|
Arrhenius(A=(6.27e+29,'cm^3/(mol*s)'), n=-4.69, Ea=(11.65,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C5H5+HO2=C5H5O(2,4)+OH 6.270000e+29 -4.690 11.650
|
| 758. |
+  |
⇔ |
 |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.7 | +7.2 | +7.0 | +6.7 |
|---|
MultiArrhenius(arrhenius=[Arrhenius(A=(6.49e+14,'cm^3/(mol*s)'), n=-0.85, Ea=(-2.73,'kcal/mol'), T0=(1,'K')), Arrhenius(A=(1.15e+43,'cm^3/(mol*s)'), n=-8.76, Ea=(18.73,'kcal/mol'), T0=(1,'K')), Arrhenius(A=(1.06e+59,'cm^3/(mol*s)'), n=-13.08, Ea=(33.45,'kcal/mol'), T0=(1,'K'))]) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C5H5+OH=C5H5OH 6.490000e+14 -0.850 -2.730
DUPLICATE
! Library reaction: Unclassified
C5H5+OH=C5H5OH 1.150000e+43 -8.760 18.730
DUPLICATE
! Library reaction: Unclassified
C5H5+OH=C5H5OH 1.060000e+59 -13.080 33.450
DUPLICATE
|
| 761. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -1.4 | +2.6 | +3.9 | +4.6 |
|---|
Arrhenius(A=(1.8e+12,'cm^3/(mol*s)'), n=0.08, Ea=(18,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C5H5+O2=C5H4O+OH 1.800000e+12 0.080 18.000
|
| 762. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +1.3 | +4.7 | +5.8 | +6.4 |
|---|
Arrhenius(A=(1.15e+14,'cm^3/(mol*s)'), n=0, Ea=(15.4,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C5H5OH+H=C5H5O(2,4)+H2 1.150000e+14 0.000 15.400
|
| 763. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.2 | +6.3 | +6.8 | +7.2 |
|---|
Arrhenius(A=(120000,'cm^3/(mol*s)'), n=2.5, Ea=(1.492,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C5H5OH+H=C5H4OH+H2 1.200000e+05 2.500 1.492
|
| 764. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.8 | +6.8 | +6.8 | +6.8 |
|---|
Arrhenius(A=(6e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C5H5OH+OH=C5H5O(2,4)+H2O 6.000000e+12 0.000 0.000
|
| 765. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.9 | +6.5 | +6.8 | +7.1 |
|---|
Arrhenius(A=(3.08e+06,'cm^3/(mol*s)'), n=2, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C5H5OH+OH=C5H4OH+H2O 3.080000e+06 2.000 0.000
|
| 766. |
+  |
⇔ |
 |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +8.0 | +8.0 | +8.0 | +8.0 |
|---|
Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C5H5O(2,4)+H=C5H5OH 1.000000e+14 0.000 0.000
|
| 767. |
.png) |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +0.2 | +6.7 | +8.9 | +10.0 |
|---|
Arrhenius(A=(2e+13,'s^-1'), n=0, Ea=(30,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C5H5O(2,4)=C5H4O+H 2.000000e+13 0.000 30.000
|
| 768. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.0 | +5.0 | +5.0 | +5.0 |
|---|
Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C5H5O(2,4)+O2=C5H4O+HO2 1.000000e+11 0.000 0.000
|
| 769. |
+  |
⇔ |
.png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.4 | +6.9 | +7.0 | +7.1 |
|---|
Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(2,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C5H4O+H=C5H5O(1,3) 2.000000e+13 0.000 2.000
|
| 770. |
.png) |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -3.7 | +4.1 | +6.8 | +8.1 |
|---|
Arrhenius(A=(1e+12,'s^-1'), n=0, Ea=(36,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C5H5O(1,3)=CO+c-C4H5 1.000000e+12 0.000 36.000
|
| 771. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.0 | +5.0 | +5.0 | +5.0 |
|---|
Arrhenius(A=(1e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C5H5O(1,3)+O2=C5H4O+HO2 1.000000e+11 0.000 0.000
|
| 772. |
 |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -7.7 | +2.8 | +6.3 | +8.1 |
|---|
Arrhenius(A=(2.1e+13,'s^-1'), n=0, Ea=(48,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 49.40
S298 (cal/mol*K) = 22.63
G298 (kcal/mol) = 42.66 |
|
|
! Library reaction: Unclassified
C5H4OH=C5H4O+H 2.100000e+13 0.000 48.000
|
| 773. |
 |
⇔ |
+ +  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -22.6 | -3.4 | +2.4 | +5.0 |
|---|
Arrhenius(A=(6.2e+41,'s^-1'), n=-7.87, Ea=(98.7,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 69.46
S298 (cal/mol*K) = 73.97
G298 (kcal/mol) = 47.42 |
|
|
! Library reaction: Unclassified
C5H4O=C2H2+C2H2+CO 6.200000e+41 -7.870 98.700
|
| 774. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.8 | +7.1 | +7.7 | +8.0 |
|---|
Arrhenius(A=(4.3e+09,'cm^3/(mol*s)'), n=1.45, Ea=(3.9,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C5H4O+H=CO+c-C4H5 4.300000e+09 1.450 3.900
|
| 775. |
+  |
⇔ |
+ +  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.1 | +7.3 | +7.5 | +7.7 |
|---|
Arrhenius(A=(6.2e+08,'cm^3/(mol*s)'), n=1.45, Ea=(-0.858,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -6.44
S298 (cal/mol*K) = 54.40
G298 (kcal/mol) = -22.65 |
|
|
! Library reaction: Unclassified
C5H4O+O=C3H3+CO+HCO 6.200000e+08 1.450 -0.858
|
| 776. |
+  |
⇔ |
 |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.0 | +7.0 | +7.0 | +7.0 |
|---|
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
H+c-C4H5=C4H6 1.000000e+13 0.000 0.000
|
| 777. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.0 | +7.0 | +7.0 | +7.0 |
|---|
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
H+c-C4H5=C2H2+C2H4 1.000000e+13 0.000 0.000
|
| 778. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +8.0 | +8.0 | +8.0 | +8.0 |
|---|
Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
O+c-C4H5=C2H2+CH2CHO 1.000000e+14 0.000 0.000
|
| 779. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -2.6 | +1.5 | +2.9 | +3.6 |
|---|
Arrhenius(A=(4.8e+11,'cm^3/(mol*s)'), n=0, Ea=(19,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
O2+c-C4H5=CH2CHO+CH2CO 4.800000e+11 0.000 19.000
|
| 780. |
 |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -10.3 | +1.1 | +4.9 | +6.8 |
|---|
Arrhenius(A=(3e+12,'s^-1'), n=0, Ea=(52,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
c-C4H5=C4H4+H 3.000000e+12 0.000 52.000
|
| 781. |
 |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -13.1 | -0.4 | +3.9 | +6.0 |
|---|
Arrhenius(A=(2e+12,'s^-1'), n=0, Ea=(58,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
c-C4H5=C2H2+C2H3 2.000000e+12 0.000 58.000
|
| 782. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.0 | +7.0 | +7.0 | +7.0 |
|---|
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2H3+aC3H5=H+lC5H7 1.000000e+13 0.000 0.000
|
| 783. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.7 | +7.7 | +7.7 | +7.7 |
|---|
Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
O+lC5H7=C2H3+C2H3CHO 5.000000e+13 0.000 0.000
|
| 784. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.3 | +7.3 | +7.3 | +7.3 |
|---|
Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
OH+lC5H7=C2H3CHO+C2H4 2.000000e+13 0.000 0.000
|
| 785. |
 |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -20.1 | -2.4 | +2.7 | +4.8 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -20.1 | -2.3 | +3.2 | +5.7 |
|---|
Troe(arrheniusHigh=Arrhenius(A=(5e+15,'s^-1'), n=0, Ea=(82,'kcal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(3e+16,'cm^3/(mol*s)'), n=0, Ea=(58,'kcal/mol'), T0=(1,'K')), alpha=0.5, T3=(1e-30,'K'), T1=(1e+30,'K'), T2=(0,'K'), efficiencies={Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[Ar]"): 0.7, Molecule(smiles="C"): 2.0}) |
|
H298 (kcal/mol) = 87.20
S298 (cal/mol*K) = 37.66
G298 (kcal/mol) = 75.98 |
|
|
! Library reaction: Unclassified
C2H5OH(+M)=CH2OH+CH3(+M) 5.000e+15 0.000 82.000
LOW/ 3.000e+16 0.000 58.000 /
TROE/ 5.000e-01 1e-30 1e+30 0 /
|
| 786. |
 |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -14.5 | -0.7 | +3.6 | +5.7 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -14.5 | -0.4 | +4.1 | +6.2 |
|---|
Troe(arrheniusHigh=Arrhenius(A=(8e+13,'s^-1'), n=0, Ea=(65,'kcal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(1e+17,'cm^3/(mol*s)'), n=0, Ea=(54,'kcal/mol'), T0=(1,'K')), alpha=0.5, T3=(1e-30,'K'), T1=(1e+30,'K'), T2=(0,'K'), efficiencies={Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="[H][H]"): 2.0, Molecule(smiles="O"): 6.0, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[Ar]"): 0.7, Molecule(smiles="C"): 2.0}) |
|
H298 (kcal/mol) = 10.90
S298 (cal/mol*K) = 30.49
G298 (kcal/mol) = 1.82 |
|
|
! Library reaction: Unclassified
C2H5OH(+M)=C2H4+H2O(+M) 8.000e+13 0.000 65.000
LOW/ 1.000e+17 0.000 54.000 /
TROE/ 5.000e-01 1e-30 1e+30 0 /
|
| 787. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.0 | +6.3 | +6.4 | +6.5 |
|---|
Arrhenius(A=(1.81e+11,'cm^3/(mol*s)'), n=0.39, Ea=(0.717,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2H5OH+OH=C2H4OH+H2O 1.810000e+11 0.390 0.717
|
| 788. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.0 | +6.0 | +6.1 | +6.1 |
|---|
Arrhenius(A=(3.09e+10,'cm^3/(mol*s)'), n=0.49, Ea=(-0.38,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2H5OH+OH=CH3CHOH+H2O 3.090000e+10 0.490 -0.380
|
| 789. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.8 | +6.2 | +6.4 | +6.6 |
|---|
Arrhenius(A=(1.05e+10,'cm^3/(mol*s)'), n=0.79, Ea=(0.717,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2H5OH+OH=CH3CH2O+H2O 1.050000e+10 0.790 0.717
|
| 790. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +3.9 | +5.6 | +6.3 | +6.7 |
|---|
Arrhenius(A=(1.9e+07,'cm^3/(mol*s)'), n=1.8, Ea=(5.098,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2H5OH+H=C2H4OH+H2 1.900000e+07 1.800 5.098
|
| 791. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.6 | +5.7 | +6.2 | +6.5 |
|---|
Arrhenius(A=(2.58e+07,'cm^3/(mol*s)'), n=1.65, Ea=(2.827,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2H5OH+H=CH3CHOH+H2 2.580000e+07 1.650 2.827
|
| 792. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.2 | +5.3 | +5.8 | +6.1 |
|---|
Arrhenius(A=(1.5e+07,'cm^3/(mol*s)'), n=1.6, Ea=(3.038,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2H5OH+H=CH3CH2O+H2 1.500000e+07 1.600 3.038
|
| 793. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.2 | +5.9 | +6.6 | +7.0 |
|---|
Arrhenius(A=(9.41e+07,'cm^3/(mol*s)'), n=1.7, Ea=(5.459,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2H5OH+O=C2H4OH+OH 9.410000e+07 1.700 5.459
|
| 794. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.5 | +6.4 | +6.9 | +7.2 |
|---|
Arrhenius(A=(1.88e+07,'cm^3/(mol*s)'), n=1.85, Ea=(1.824,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2H5OH+O=CH3CHOH+OH 1.880000e+07 1.850 1.824
|
| 795. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.7 | +6.2 | +6.9 | +7.3 |
|---|
Arrhenius(A=(1.58e+07,'cm^3/(mol*s)'), n=2, Ea=(4.448,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2H5OH+O=CH3CH2O+OH 1.580000e+07 2.000 4.448
|
| 796. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +0.7 | +3.8 | +5.0 | +5.8 |
|---|
Arrhenius(A=(219,'cm^3/(mol*s)'), n=3.18, Ea=(9.622,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2H5OH+CH3=C2H4OH+CH4 2.190000e+02 3.180 9.622
|
| 797. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +1.5 | +4.1 | +5.2 | +5.9 |
|---|
Arrhenius(A=(728,'cm^3/(mol*s)'), n=2.99, Ea=(7.948,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2H5OH+CH3=CH3CHOH+CH4 7.280000e+02 2.990 7.948
|
| 798. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +0.9 | +3.5 | +4.5 | +5.2 |
|---|
Arrhenius(A=(145,'cm^3/(mol*s)'), n=2.99, Ea=(7.649,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2H5OH+CH3=CH3CH2O+CH4 1.450000e+02 2.990 7.649
|
| 799. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +0.1 | +3.2 | +4.4 | +5.2 |
|---|
Arrhenius(A=(8200,'cm^3/(mol*s)'), n=2.55, Ea=(10.75,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2H5OH+HO2=CH3CHOH+H2O2 8.200000e+03 2.550 10.750
|
| 800. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -1.6 | +2.6 | +4.2 | +5.1 |
|---|
Arrhenius(A=(24300,'cm^3/(mol*s)'), n=2.55, Ea=(15.75,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2H5OH+HO2=C2H4OH+H2O2 2.430000e+04 2.550 15.750
|
| 801. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -3.9 | +1.3 | +3.1 | +4.0 |
|---|
Arrhenius(A=(3.8e+12,'cm^3/(mol*s)'), n=0, Ea=(24,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2H5OH+HO2=CH3CH2O+H2O2 3.800000e+12 0.000 24.000
|
| 802. |
 |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +3.2 | +6.6 | +7.3 | +7.3 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +4.2 | +7.6 | +8.3 | +8.3 |
|---|
ThirdBody(arrheniusLow=Arrhenius(A=(5.6e+34,'cm^3/(mol*s)'), n=-5.89, Ea=(25.274,'kcal/mol'), T0=(1,'K')), efficiencies={}) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH3CH2O+M=CH3CHO+H+M 5.600e+34 -5.890 25.274
|
| 804. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.1 | +4.4 | +4.4 | +4.5 |
|---|
Arrhenius(A=(4e+10,'cm^3/(mol*s)'), n=0, Ea=(1.1,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH3CH2O+O2=CH3CHO+HO2 4.000000e+10 0.000 1.100
|
| 805. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +2.8 | +5.0 | +5.9 | +6.5 |
|---|
Arrhenius(A=(468,'cm^3/(mol*s)'), n=3.16, Ea=(5.38,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH3CH2O+CO=C2H5+CO2 4.680000e+02 3.160 5.380
|
| 806. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.5 | +7.5 | +7.5 | +7.5 |
|---|
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH3CH2O+H=CH2OH+CH3 3.000000e+13 0.000 0.000
|
| 807. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.5 | +7.5 | +7.5 | +7.5 |
|---|
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH3CH2O+H=C2H4+H2O 3.000000e+13 0.000 0.000
|
| 808. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.0 | +7.0 | +7.0 | +7.0 |
|---|
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH3CH2O+OH=CH3CHO+H2O 1.000000e+13 0.000 0.000
|
| 809. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.9 | +6.6 | +7.0 | +7.1 |
|---|
MultiArrhenius(arrhenius=[Arrhenius(A=(4.82e+13,'cm^3/(mol*s)'), n=0, Ea=(5.017,'kcal/mol'), T0=(1,'K')), Arrhenius(A=(8.43e+14,'cm^3/(mol*s)'), n=-1.2, Ea=(0,'kcal/mol'), T0=(1,'K'))]) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH3CHOH+O2=CH3CHO+HO2 4.820000e+13 0.000 5.017
DUPLICATE
! Library reaction: Unclassified
CH3CHOH+O2=CH3CHO+HO2 8.430000e+14 -1.200 0.000
DUPLICATE
|
| 811. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +8.0 | +8.0 | +8.0 | +8.0 |
|---|
Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH3CHOH+O=CH3CHO+OH 1.000000e+14 0.000 0.000
|
| 812. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.5 | +7.5 | +7.5 | +7.5 |
|---|
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH3CHOH+H=C2H4+H2O 3.000000e+13 0.000 0.000
|
| 813. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.5 | +7.5 | +7.5 | +7.5 |
|---|
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH3CHOH+H=CH2OH+CH3 3.000000e+13 0.000 0.000
|
| 814. |
+  |
⇔ |
+ +  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.6 | +7.6 | +7.6 | +7.6 |
|---|
Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH3CHOH+HO2=CH3CHO+OH+OH 4.000000e+13 0.000 0.000
|
| 815. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.7 | +6.7 | +6.7 | +6.7 |
|---|
Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH3CHOH+OH=CH3CHO+H2O 5.000000e+12 0.000 0.000
|
| 816. |
 |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -1.5 | +3.6 | +5.3 | +6.0 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -0.5 | +4.6 | +6.3 | +7.0 |
|---|
ThirdBody(arrheniusLow=Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(25,'kcal/mol'), T0=(1,'K')), efficiencies={}) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
CH3CHOH+M=CH3CHO+H+M 1.000e+14 0.000 25.000
|
| 817. |
+  |
⇔ |
 |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.5 | +6.2 | +6.2 | +6.1 |
|---|
Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(-1.1,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2H4OH+O2=HOC2H4O2 1.000000e+12 0.000 -1.100
|
| 818. |
 |
⇔ |
+ +  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +0.5 | +5.9 | +7.7 | +8.6 |
|---|
Arrhenius(A=(1.8e+11,'s^-1'), n=0, Ea=(24.5,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
HOC2H4O2=CH2O+CH2O+OH 1.800000e+11 0.000 24.500
|
| 819. |
+  |
⇔ |
 |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.4 | +5.9 | +5.7 | +5.6 |
|---|
Arrhenius(A=(2.41e+11,'cm^3/(mol*s)'), n=0, Ea=(-2.385,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2H4+OH=C2H4OH 2.410000e+11 0.000 -2.385
|
| 820. |
+  |
⇔ |
+  |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.6 | +7.6 | +7.6 | +7.6 |
|---|
Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 0.00
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 0.00 |
|
|
! Library reaction: Unclassified
C2H5+HO2=CH3CH2O+OH 4.000000e+13 0.000 0.000
|
|
Model 2: Unique Reactions (905)
| Index | Reaction | Family |
| 2. |
+ .png) |
⇔ |
.png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +4.9 | +4.4 | +3.8 | +3.4 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +5.3 | +5.1 | +4.6 | +4.3 |
|---|
Chebyshev(coeffs=[[10.24,1.233,-0.2031,-0.001971],[-0.5675,0.6238,0.1058,-0.02218],[-0.4284,0.08344,0.06324,0.01065],[-0.149,-0.001564,0.009578,0.005769],[-0.04791,0.004586,-0.006411,0.0003648],[0.01197,-0.01467,-0.001285,-0.0001467]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = -32.21
S298 (cal/mol*K) = -33.36
G298 (kcal/mol) = -22.27 |
|
|
! Library reaction: Unclassified
O2(2)+CH3(18)(+M)=CH3O2(36)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ 1.024e+01 1.233e+00 -2.031e-01 -1.971e-03 /
CHEB/ -5.675e-01 6.238e-01 1.058e-01 -2.218e-02 /
CHEB/ -4.284e-01 8.344e-02 6.324e-02 1.065e-02 /
CHEB/ -1.490e-01 -1.564e-03 9.578e-03 5.769e-03 /
CHEB/ -4.791e-02 4.586e-03 -6.411e-03 3.648e-04 /
CHEB/ 1.197e-02 -1.467e-02 -1.285e-03 -1.467e-04 /
|
| 7. |
+ .png) |
⇔ |
+ + .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -39.2 | -13.7 | -5.4 | -1.3 |
|---|
Arrhenius(A=(7.528e+25,'cm^3/(mol*s)'), n=-2.44, Ea=(120.2,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 118.76
S298 (cal/mol*K) = 26.29
G298 (kcal/mol) = 110.93 |
|
|
! Library reaction: Unclassified
H2O(3)+H2O(3)=H(6)+OH(8)+H2O(3) 7.528000e+25 -2.440 120.200
|
| 14. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +8.0 | +8.0 | +8.0 | +8.0 |
|---|
Arrhenius(A=(1.089e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -23.17
S298 (cal/mol*K) = -4.35
G298 (kcal/mol) = -21.87 |
|
|
! Library reaction: Unclassified
H(6)+CH(5)=H2(9)+C(4) 1.089000e+14 0.000 0.000
|
| 15. |
+ .png) |
⇔ |
.png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +7.2 | +6.5 | +6.1 | +5.8 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +7.7 | +7.3 | +7.0 | +6.7 |
|---|
Troe(arrheniusHigh=Arrhenius(A=(5.13e+13,'cm^3/(mol*s)'), n=0.15, Ea=(0,'kcal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.43e+22,'cm^6/(mol^2*s)'), n=-1.6, Ea=(0,'kcal/mol'), T0=(1,'K')), alpha=0.514, T3=(152,'K'), T1=(22800,'K'), T2=(10400,'K'), efficiencies={Molecule(smiles="C"): 2.0, Molecule(smiles="O"): 6.0, Molecule(smiles="O=C=O"): 2.0, Molecule(smiles="[C-]#[O+]"): 1.5, Molecule(smiles="C=O"): 2.5, Molecule(smiles="CO"): 3.0, Molecule(smiles="CC"): 3.0}) |
|
H298 (kcal/mol) = -107.34
S298 (cal/mol*K) = -28.61
G298 (kcal/mol) = -98.81 |
|
|
! Library reaction: Unclassified
H2(9)+CH(5)(+M)=CH3(18)(+M) 5.130e+13 0.150 0.000
LOW/ 2.430e+22 -1.600 0.000 /
TROE/ 5.140e-01 152 2.28e+04 1.04e+04 /
|
| 17. |
+ .png) |
⇔ |
.png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +4.9 | +4.5 | +4.3 | +4.1 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +5.7 | +5.3 | +5.2 | +5.0 |
|---|
Chebyshev(coeffs=[[10.66,1.668,-0.1133,-0.0078],[-0.5142,0.1274,0.05913,0.0006856],[-0.1121,0.02429,0.003129,-0.003966],[-0.02545,-0.007105,-0.0009546,0.001798],[-0.01853,0.007078,0.0007604,-0.0006591],[-0.01145,0.00761,0.0006082,-0.001012]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = -81.04
S298 (cal/mol*K) = -19.25
G298 (kcal/mol) = -75.30 |
|
|
! Library reaction: Unclassified
H(6)+C(4)(+M)=CH(5)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ 1.066e+01 1.668e+00 -1.133e-01 -7.800e-03 /
CHEB/ -5.142e-01 1.274e-01 5.913e-02 6.856e-04 /
CHEB/ -1.121e-01 2.429e-02 3.129e-03 -3.966e-03 /
CHEB/ -2.545e-02 -7.105e-03 -9.546e-04 1.798e-03 /
CHEB/ -1.853e-02 7.078e-03 7.604e-04 -6.591e-04 /
CHEB/ -1.145e-02 7.610e-03 6.082e-04 -1.012e-03 /
|
| 19. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.4 | +6.1 | +6.1 | +6.1 |
|---|
Arrhenius(A=(2.735e+09,'cm^3/(mol*s)'), n=0.734, Ea=(-2.177,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -70.02
S298 (cal/mol*K) = -6.81
G298 (kcal/mol) = -67.99 |
|
|
! Library reaction: Unclassified
OH(8)+CH3(18)=H2(9)+CH2O(19) 2.735000e+09 0.734 -2.177
|
| 21. |
.png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -8.0 | +0.8 | +3.5 | +4.8 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -7.0 | +1.8 | +4.5 | +5.8 |
|---|
Chebyshev(coeffs=[[-7.08,1.9,-0.06334,-0.02969],[13,0.1098,0.06797,0.0303],[-0.2714,-0.005989,-0.001943,0.0008439],[-0.0923,-0.005499,-0.0036,-0.001779],[-0.02139,0.0009796,0.0003214,-0.0001366],[0.02339,-0.002401,-0.001487,-0.0006657]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = -20.08
S298 (cal/mol*K) = 34.21
G298 (kcal/mol) = -30.27 |
|
|
! Library reaction: Unclassified
CH3O2(36)(+M)=OH(8)+CH2O(19)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -7.080e+00 1.900e+00 -6.334e-02 -2.969e-02 /
CHEB/ 1.300e+01 1.098e-01 6.797e-02 3.030e-02 /
CHEB/ -2.714e-01 -5.989e-03 -1.943e-03 8.439e-04 /
CHEB/ -9.230e-02 -5.499e-03 -3.600e-03 -1.779e-03 /
CHEB/ -2.139e-02 9.796e-04 3.214e-04 -1.366e-04 /
CHEB/ 2.339e-02 -2.401e-03 -1.487e-03 -6.657e-04 /
|
| 22. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +3.5 | +4.8 | +5.3 | +5.5 |
|---|
Arrhenius(A=(1.57027e+08,'cm^3/(mol*s)'), n=1.147, Ea=(4.006,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -31.88
S298 (cal/mol*K) = 2.44
G298 (kcal/mol) = -32.60 |
|
|
! Library reaction: Unclassified
HO2(12)+C(4)=O2(2)+CH(5) 1.570270e+08 1.147 4.006
|
| 33. |
+ .png) |
⇔ |
.png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +2.7 | +2.8 | +2.8 | +2.8 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +3.7 | +3.8 | +3.8 | +3.8 |
|---|
Chebyshev(coeffs=[[8.705,1.999,-0.0003783,-0.0002099],[0.09638,0.0002107,0.0001466,8.135e-05],[-0.03536,6.206e-05,4.319e-05,2.397e-05],[-0.01905,9.245e-06,6.435e-06,3.574e-06],[-0.005078,-5.441e-06,-3.784e-06,-2.098e-06],[-0.006684,1.042e-06,7.255e-07,4.029e-07]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = -65.49
S298 (cal/mol*K) = -27.69
G298 (kcal/mol) = -57.24 |
|
|
! Library reaction: Unclassified
O(7)+OH(8)(+M)=HO2(12)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ 8.705e+00 1.999e+00 -3.783e-04 -2.099e-04 /
CHEB/ 9.638e-02 2.107e-04 1.466e-04 8.135e-05 /
CHEB/ -3.536e-02 6.206e-05 4.319e-05 2.397e-05 /
CHEB/ -1.905e-02 9.245e-06 6.435e-06 3.574e-06 /
CHEB/ -5.078e-03 -5.441e-06 -3.784e-06 -2.098e-06 /
CHEB/ -6.684e-03 1.042e-06 7.255e-07 4.029e-07 /
|
| 41. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.4 | +7.4 | +7.4 | +7.4 |
|---|
Arrhenius(A=(2.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -83.98
S298 (cal/mol*K) = -5.60
G298 (kcal/mol) = -82.32 |
|
|
! Library reaction: Unclassified
CH3(18)+CH3O(26)=CH2O(19)+CH4(1) 2.400000e+13 0.000 0.000
|
| 42. |
.png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -14.4 | -1.4 | +2.7 | +4.7 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -13.4 | -0.4 | +3.7 | +5.7 |
|---|
Chebyshev(coeffs=[[-12.94,1.993,-0.004843,-0.002666],[19.21,0.007497,0.005184,0.002846],[-0.2758,-0.0006303,-0.0004278,-0.0002276],[-0.08438,-0.0002567,-0.0001786,-9.91e-05],[0.02518,0.0001432,9.799e-05,5.287e-05],[0.007994,-0.0002174,-0.0001503,-8.257e-05]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 61.73
S298 (cal/mol*K) = 32.45
G298 (kcal/mol) = 52.06 |
|
|
! Library reaction: Unclassified
CH3O2(36)(+M)=O(7)+CH3O(26)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -1.294e+01 1.993e+00 -4.843e-03 -2.666e-03 /
CHEB/ 1.921e+01 7.497e-03 5.184e-03 2.846e-03 /
CHEB/ -2.758e-01 -6.303e-04 -4.278e-04 -2.276e-04 /
CHEB/ -8.438e-02 -2.567e-04 -1.786e-04 -9.910e-05 /
CHEB/ 2.518e-02 1.432e-04 9.799e-05 5.287e-05 /
CHEB/ 7.994e-03 -2.174e-04 -1.503e-04 -8.257e-05 /
|
| 44. |
+ .png) |
⇔ |
.png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +1.8 | +1.7 | +1.7 | +1.8 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +2.8 | +2.7 | +2.7 | +2.8 |
|---|
Chebyshev(coeffs=[[7.765,1.999,-0.0004279,-0.0002367],[0.003181,0.0005232,0.0003629,0.0002003],[-0.02331,2.789e-05,1.96e-05,1.106e-05],[0.02193,-2.885e-05,-2e-05,-1.103e-05],[0.03321,-1.685e-05,-1.173e-05,-6.515e-06],[0.02663,-6.976e-06,-4.86e-06,-2.703e-06]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = -89.61
S298 (cal/mol*K) = -28.87
G298 (kcal/mol) = -81.01 |
|
|
! Library reaction: Unclassified
O(7)+CH3(18)(+M)=CH3O(26)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ 7.765e+00 1.999e+00 -4.279e-04 -2.367e-04 /
CHEB/ 3.181e-03 5.232e-04 3.629e-04 2.003e-04 /
CHEB/ -2.331e-02 2.789e-05 1.960e-05 1.106e-05 /
CHEB/ 2.193e-02 -2.885e-05 -2.000e-05 -1.103e-05 /
CHEB/ 3.321e-02 -1.685e-05 -1.173e-05 -6.515e-06 /
CHEB/ 2.663e-02 -6.976e-06 -4.860e-06 -2.703e-06 /
|
| 48. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +2.9 | +3.8 | +4.3 | +4.6 |
|---|
Arrhenius(A=(178000,'cm^3/(mol*s)'), n=1.68, Ea=(2.06,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -12.44
S298 (cal/mol*K) = 2.27
G298 (kcal/mol) = -13.12 |
|
|
! Library reaction: Unclassified
OH(8)+C2H4(29)=CH2O(19)+CH3(18) 1.780000e+05 1.680 2.060
|
| 50. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.5 | +7.5 | +7.5 | +7.5 |
|---|
Arrhenius(A=(2.94e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -66.76
S298 (cal/mol*K) = -0.19
G298 (kcal/mol) = -66.71 |
|
|
! Library reaction: Unclassified
O(7)+C2H5(31)=OH(8)+C2H4(29) 2.940000e+13 0.000 0.000
|
| 52. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.0 | +6.0 | +6.0 | +6.0 |
|---|
Arrhenius(A=(9e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -68.94
S298 (cal/mol*K) = -7.55
G298 (kcal/mol) = -66.69 |
|
|
! Library reaction: Unclassified
CH3(18)+C2H5(31)=CH4(1)+C2H4(29) 9.000000e+11 0.000 0.000
|
| 53. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.9 | +7.9 | +7.9 | +7.9 |
|---|
Arrhenius(A=(7.23e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -82.72
S298 (cal/mol*K) = -4.53
G298 (kcal/mol) = -81.37 |
|
|
! Library reaction: Unclassified
OH(8)+C2H5(31)=H2O(3)+C2H4(29) 7.230000e+13 0.000 0.000
|
| 58. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +8.1 | +8.1 | +8.1 | +8.1 |
|---|
Arrhenius(A=(1.077e+14,'cm^3/(mol*s)'), n=0, Ea=(-0.262,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -74.75
S298 (cal/mol*K) = 0.26
G298 (kcal/mol) = -74.83 |
|
|
! Library reaction: Unclassified
CH(5)+C2H6(30)=CH3(18)+C2H4(29) 1.077000e+14 0.000 -0.262
|
| 62. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.9 | +6.8 | +6.7 | +6.7 |
|---|
Arrhenius(A=(6.9e+13,'cm^3/(mol*s)'), n=-0.35, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -64.71
S298 (cal/mol*K) = -8.94
G298 (kcal/mol) = -62.05 |
|
|
! Library reaction: Unclassified
C2H5(31)+C2H5(31)=C2H4(29)+C2H6(30) 6.900000e+13 -0.350 0.000
|
| 65. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.9 | +7.9 | +7.9 | +7.9 |
|---|
Arrhenius(A=(7.23e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -79.76
S298 (cal/mol*K) = -7.00
G298 (kcal/mol) = -77.67 |
|
|
! Library reaction: Unclassified
CH3O(26)+C2H5(31)=CH2O(19)+C2H6(30) 7.230000e+13 0.000 0.000
|
| 74. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +2.8 | +4.9 | +5.8 | +6.4 |
|---|
Arrhenius(A=(5500,'cm^3/(mol*s)'), n=2.81, Ea=(5.86,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -12.45
S298 (cal/mol*K) = -1.97
G298 (kcal/mol) = -11.86 |
|
|
! Library reaction: Unclassified
CH2O(19)+C2H5(31)=HCO(16)+C2H6(30) 5.500000e+03 2.810 5.860
|
| 75. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.7 | +7.8 | +7.8 | +7.8 |
|---|
Arrhenius(A=(7.23e+13,'cm^3/(mol*s)'), n=0, Ea=(0.356,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -67.31
S298 (cal/mol*K) = -5.03
G298 (kcal/mol) = -65.81 |
|
|
! Library reaction: Unclassified
HCO(16)+CH3O(26)=CH2O(19)+CH2O(19) 7.230000e+13 0.000 0.356
|
| 77. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.8 | +6.8 | +6.9 | +6.9 |
|---|
Arrhenius(A=(8.67e+12,'cm^3/(mol*s)'), n=0, Ea=(0.411,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -52.26
S298 (cal/mol*K) = -6.97
G298 (kcal/mol) = -50.18 |
|
|
! Library reaction: Unclassified
HCO(16)+C2H5(31)=CH2O(19)+C2H4(29) 8.670000e+12 0.000 0.411
|
| 83. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.7 | +7.7 | +7.7 | +7.7 |
|---|
Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -154.41
S298 (cal/mol*K) = -4.91
G298 (kcal/mol) = -152.94 |
|
|
! Library reaction: Unclassified
OH(8)+C(4)=H(6)+CO(14) 5.000000e+13 0.000 0.000
|
| 84. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.5 | +7.7 | +7.7 | +7.8 |
|---|
Arrhenius(A=(6.62e+13,'cm^3/(mol*s)'), n=0, Ea=(0.636,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -138.08
S298 (cal/mol*K) = 1.09
G298 (kcal/mol) = -138.40 |
|
|
! Library reaction: Unclassified
O2(2)+C(4)=O(7)+CO(14) 6.620000e+13 0.000 0.636
|
| 86. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.6 | +6.3 | +6.6 | +6.9 |
|---|
Arrhenius(A=(1.84e+08,'cm^3/(mol*s)'), n=1.43, Ea=(1.2,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -159.84
S298 (cal/mol*K) = -1.61
G298 (kcal/mol) = -159.36 |
|
|
! Library reaction: Unclassified
O2(2)+CH(5)=OH(8)+CO(14) 1.840000e+08 1.430 1.200
|
| 87. |
+ .png) |
⇔ |
+ + .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.8 | +6.5 | +6.8 | +7.0 |
|---|
Arrhenius(A=(2.789e+08,'cm^3/(mol*s)'), n=1.43, Ea=(1.2,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -57.04
S298 (cal/mol*K) = 20.34
G298 (kcal/mol) = -63.10 |
|
|
! Library reaction: Unclassified
O2(2)+CH(5)=O(7)+H(6)+CO(14) 2.789000e+08 1.430 1.200
|
| 88. |
+ .png) |
⇔ |
+ + .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.4 | +7.4 | +7.4 | +7.4 |
|---|
Arrhenius(A=(2.384e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -68.83
S298 (cal/mol*K) = 21.00
G298 (kcal/mol) = -75.09 |
|
|
! Library reaction: Unclassified
O(7)+CH3(18)=H(6)+H2(9)+CO(14) 2.384000e+13 0.000 0.000
|
| 91. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.3 | +7.3 | +7.3 | +7.3 |
|---|
Arrhenius(A=(1.8e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -72.62
S298 (cal/mol*K) = -7.72
G298 (kcal/mol) = -70.32 |
|
|
! Library reaction: Unclassified
HCO(16)+HCO(16)=CO(14)+CH2O(19) 1.800000e+13 0.000 0.000
|
| 92. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -18.9 | -6.1 | -1.7 | +0.5 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -18.9 | -6.1 | -1.7 | +0.5 |
|---|
Chebyshev(coeffs=[[-11.13,-0.0002313,-0.000161,-8.936e-05],[18.85,0.0002241,0.0001559,8.655e-05],[0.1252,1.963e-05,1.367e-05,7.593e-06],[0.04391,-1.145e-05,-7.967e-06,-4.422e-06],[0.01705,-2.082e-05,-1.449e-05,-8.044e-06],[0.007119,-1.201e-06,-8.371e-07,-4.655e-07]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 57.40
S298 (cal/mol*K) = -4.49
G298 (kcal/mol) = 58.74 |
|
|
! Library reaction: Unclassified
O2(2)+CH3O(26)(+M)=O(7)+CH3O2(36)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -1.113e+01 -2.313e-04 -1.610e-04 -8.936e-05 /
CHEB/ 1.885e+01 2.241e-04 1.559e-04 8.655e-05 /
CHEB/ 1.252e-01 1.963e-05 1.367e-05 7.593e-06 /
CHEB/ 4.391e-02 -1.145e-05 -7.967e-06 -4.422e-06 /
CHEB/ 1.705e-02 -2.082e-05 -1.449e-05 -8.044e-06 /
CHEB/ 7.119e-03 -1.201e-06 -8.371e-07 -4.655e-07 /
|
| 93. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.6 | +7.6 | +7.6 | +7.6 |
|---|
Arrhenius(A=(4.3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -85.07
S298 (cal/mol*K) = -9.69
G298 (kcal/mol) = -82.18 |
|
|
! Library reaction: Unclassified
HCO(16)+C2H5(31)=CO(14)+C2H6(30) 4.300000e+13 0.000 0.000
|
| 105. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.7 | +7.7 | +7.7 | +7.7 |
|---|
Arrhenius(A=(5.12e+13,'cm^3/(mol*s)'), n=-0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -71.83
S298 (cal/mol*K) = -5.10
G298 (kcal/mol) = -70.31 |
|
|
! Library reaction: Unclassified
HO2(12)+HCO(16)=H2O2(13)+CO(14) 5.120000e+13 -0.000 0.000
|
| 106. |
+ .png) |
⇔ |
.png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +2.6 | +2.5 | +2.4 | +2.2 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +3.6 | +3.5 | +3.4 | +3.2 |
|---|
Chebyshev(coeffs=[[8.533,2,-0.0002001,-0.000111],[-0.2455,0.0002991,0.0002081,0.0001155],[-0.08043,-5.522e-05,-3.841e-05,-2.13e-05],[-0.09583,5.238e-05,3.644e-05,2.021e-05],[0.01108,-5.567e-05,-3.873e-05,-2.149e-05],[-0.05706,5.622e-05,3.911e-05,2.17e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = -87.52
S298 (cal/mol*K) = -26.12
G298 (kcal/mol) = -79.73 |
|
|
! Library reaction: Unclassified
H(6)+HO2(12)(+M)=H2O2(13)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ 8.533e+00 2.000e+00 -2.001e-04 -1.110e-04 /
CHEB/ -2.455e-01 2.991e-04 2.081e-04 1.155e-04 /
CHEB/ -8.043e-02 -5.522e-05 -3.841e-05 -2.130e-05 /
CHEB/ -9.583e-02 5.238e-05 3.644e-05 2.021e-05 /
CHEB/ 1.108e-02 -5.567e-05 -3.873e-05 -2.149e-05 /
CHEB/ -5.706e-02 5.622e-05 3.911e-05 2.170e-05 /
|
| 107. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.2 | +7.3 | +7.3 | +7.3 |
|---|
Arrhenius(A=(2.41e+13,'cm^3/(mol*s)'), n=0, Ea=(0.33,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -66.52
S298 (cal/mol*K) = -2.41
G298 (kcal/mol) = -65.81 |
|
|
! Library reaction: Unclassified
HO2(12)+CH3O(26)=H2O2(13)+CH2O(19) 2.409999e+13 0.000 0.330
|
| 109. |
.png) |
⇔ |
.png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +8.7 | +9.4 | +9.5 | +9.3 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +9.7 | +10.4 | +10.5 | +10.4 |
|---|
Chebyshev(coeffs=[[8.744,2.005,-0.008705,-0.004834],[0.7808,0.02601,-0.005363,-0.003108],[-0.143,0.02844,-0.001224,-0.001006],[-0.1172,0.0258,0.0005747,-0.0001774],[-0.07961,0.02009,0.0007774,-0.0001482],[-0.03529,0.0136,0.0003357,-0.0003702]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = -74.92
S298 (cal/mol*K) = -5.50
G298 (kcal/mol) = -73.28 |
|
|
! Library reaction: Unclassified
C2H4(92)(+M)=C2H4(29)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ 8.744e+00 2.005e+00 -8.705e-03 -4.834e-03 /
CHEB/ 7.808e-01 2.601e-02 -5.363e-03 -3.108e-03 /
CHEB/ -1.430e-01 2.844e-02 -1.224e-03 -1.006e-03 /
CHEB/ -1.172e-01 2.580e-02 5.747e-04 -1.774e-04 /
CHEB/ -7.961e-02 2.009e-02 7.774e-04 -1.482e-04 /
CHEB/ -3.529e-02 1.360e-02 3.357e-04 -3.702e-04 /
|
| 110. |
.png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -57.6 | -22.2 | -10.9 | -5.5 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -56.6 | -21.3 | -9.9 | -4.5 |
|---|
Chebyshev(coeffs=[[-53.23,1.966,-0.02299,-0.01236],[51.69,0.0232,0.01563,0.008212],[-0.4374,-0.0001867,-4.121e-05,5.731e-05],[-0.2228,-0.0003813,-0.0002558,-0.0001332],[-0.09984,1.703e-05,1.175e-05,6.445e-06],[-0.04314,-1.263e-05,-8.023e-06,-3.757e-06]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 164.91
S298 (cal/mol*K) = 37.69
G298 (kcal/mol) = 153.68 |
|
|
! Library reaction: Unclassified
C2H4(29)(+M)=CH(5)+CH3(18)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -5.323e+01 1.966e+00 -2.299e-02 -1.236e-02 /
CHEB/ 5.169e+01 2.320e-02 1.563e-02 8.212e-03 /
CHEB/ -4.374e-01 -1.867e-04 -4.121e-05 5.731e-05 /
CHEB/ -2.228e-01 -3.813e-04 -2.558e-04 -1.332e-04 /
CHEB/ -9.984e-02 1.703e-05 1.175e-05 6.445e-06 /
CHEB/ -4.314e-02 -1.263e-05 -8.023e-06 -3.757e-06 /
|
| 111. |
.png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -27.5 | -7.6 | -1.0 | +2.1 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -26.5 | -6.6 | -0.0 | +3.1 |
|---|
Chebyshev(coeffs=[[-24.78,1.995,-0.003149,-0.00174],[28.88,-0.002645,-0.001833,-0.00101],[0.02765,-0.001747,-0.00121,-0.0006664],[-0.08842,-0.0005097,-0.0003521,-0.0001931],[-0.06827,6.471e-05,4.566e-05,2.592e-05],[-0.02447,0.0001397,9.708e-05,5.377e-05]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 89.99
S298 (cal/mol*K) = 32.20
G298 (kcal/mol) = 80.40 |
|
|
! Library reaction: Unclassified
C2H4(92)(+M)=CH(5)+CH3(18)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -2.478e+01 1.995e+00 -3.149e-03 -1.740e-03 /
CHEB/ 2.888e+01 -2.645e-03 -1.833e-03 -1.010e-03 /
CHEB/ 2.765e-02 -1.747e-03 -1.210e-03 -6.664e-04 /
CHEB/ -8.842e-02 -5.097e-04 -3.521e-04 -1.931e-04 /
CHEB/ -6.827e-02 6.471e-05 4.566e-05 2.592e-05 /
CHEB/ -2.447e-02 1.397e-04 9.708e-05 5.377e-05 /
|
| 112. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +2.8 | +4.9 | +5.8 | +6.4 |
|---|
Arrhenius(A=(5400,'cm^3/(mol*s)'), n=2.81, Ea=(5.862,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -22.14
S298 (cal/mol*K) = -2.11
G298 (kcal/mol) = -21.51 |
|
|
! Library reaction: Unclassified
CH2O(19)+C2H3(28)=HCO(16)+C2H4(29) 5.400000e+03 2.810 5.862
|
| 114. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.8 | +6.8 | +6.8 | +6.8 |
|---|
Arrhenius(A=(6e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -34.58
S298 (cal/mol*K) = 0.16
G298 (kcal/mol) = -34.63 |
|
|
! Library reaction: Unclassified
OH(8)+C2H3(28)=HCO(16)+CH3(18) 6.000000e+12 0.000 0.000
|
| 121. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.9 | +7.9 | +7.9 | +7.9 |
|---|
Arrhenius(A=(7.23e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -89.45
S298 (cal/mol*K) = -7.14
G298 (kcal/mol) = -87.32 |
|
|
! Library reaction: Unclassified
CH3O(26)+C2H3(28)=CH2O(19)+C2H4(29) 7.230000e+13 0.000 0.000
|
| 122. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.8 | +6.6 | +6.4 | +6.3 |
|---|
Arrhenius(A=(4.56e+14,'cm^3/(mol*s)'), n=-0.7, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -74.40
S298 (cal/mol*K) = -9.08
G298 (kcal/mol) = -71.69 |
|
|
! Library reaction: Unclassified
C2H3(28)+C2H5(31)=C2H4(29)+C2H4(29) 4.560000e+14 -0.700 0.000
|
| 126. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +1.8 | +3.9 | +5.0 | +5.7 |
|---|
Arrhenius(A=(0.00108,'cm^3/(mol*s)'), n=4.55, Ea=(3.5,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -9.69
S298 (cal/mol*K) = -0.14
G298 (kcal/mol) = -9.65 |
|
|
! Library reaction: Unclassified
C2H3(28)+C2H6(30)=C2H4(29)+C2H5(31) 1.080000e-03 4.550 3.500
|
| 127. |
+ .png) |
⇔ |
.png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +5.8 | +6.1 | +5.9 | +5.5 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +5.9 | +6.4 | +6.4 | +6.2 |
|---|
Chebyshev(coeffs=[[11.67,0.5652,-0.1048,0.01003],[-0.07054,0.7034,-0.04394,-0.01976],[-0.1568,0.3004,0.02818,-0.01122],[-0.1723,0.0964,0.02558,0.0009443],[-0.1144,0.02087,0.01062,0.003062],[-0.04836,0.0003665,0.002343,0.001443]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = -35.52
S298 (cal/mol*K) = -25.35
G298 (kcal/mol) = -27.96 |
|
|
! Library reaction: Unclassified
H(6)+C2H3(28)(+M)=C2H4(92)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ 1.167e+01 5.652e-01 -1.048e-01 1.003e-02 /
CHEB/ -7.054e-02 7.034e-01 -4.394e-02 -1.976e-02 /
CHEB/ -1.568e-01 3.004e-01 2.818e-02 -1.122e-02 /
CHEB/ -1.723e-01 9.640e-02 2.558e-02 9.443e-04 /
CHEB/ -1.144e-01 2.087e-02 1.062e-02 3.062e-03 /
CHEB/ -4.836e-02 3.665e-04 2.343e-03 1.443e-03 /
|
| 128. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.7 | +7.7 | +7.7 | +7.7 |
|---|
Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -99.75
S298 (cal/mol*K) = -6.51
G298 (kcal/mol) = -97.82 |
|
|
! Library reaction: Unclassified
C(4)+CH3(18)=H(6)+C2H2(22) 5.000000e+13 0.000 0.000
|
| 135. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.7 | +7.1 | +7.4 | +7.5 |
|---|
Arrhenius(A=(1.1045e+10,'cm^3/(mol*s)'), n=1.067, Ea=(0.521,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -67.05
S298 (cal/mol*K) = -2.36
G298 (kcal/mol) = -66.34 |
|
|
! Library reaction: Unclassified
O(7)+C2H3(28)=OH(8)+C2H2(22) 1.104502e+10 1.067 0.521
|
| 136. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.6 | +6.7 | +6.7 | +6.7 |
|---|
Arrhenius(A=(5.78e+12,'cm^3/(mol*s)'), n=0, Ea=(0.392,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -52.54
S298 (cal/mol*K) = -9.15
G298 (kcal/mol) = -49.82 |
|
|
! Library reaction: Unclassified
HCO(16)+C2H3(28)=CH2O(19)+C2H2(22) 5.780000e+12 0.000 0.392
|
| 138. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.6 | +6.6 | +6.5 | +6.5 |
|---|
Arrhenius(A=(1.7146e+13,'cm^3/(mol*s)'), n=-0.225, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -64.99
S298 (cal/mol*K) = -11.12
G298 (kcal/mol) = -61.68 |
|
|
! Library reaction: Unclassified
C2H3(28)+C2H5(31)=C2H2(22)+C2H6(30) 1.714596e+13 -0.225 0.000
|
| 139. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.6 | +7.1 | +7.5 | +7.7 |
|---|
Arrhenius(A=(2.49528e+07,'cm^3/(mol*s)'), n=1.91, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -51.76
S298 (cal/mol*K) = -6.53
G298 (kcal/mol) = -49.81 |
|
|
! Library reaction: Unclassified
HO2(12)+C2H3(28)=H2O2(13)+C2H2(22) 2.495280e+07 1.910 0.000
|
| 140. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +2.8 | +4.9 | +5.8 | +6.4 |
|---|
Arrhenius(A=(5400,'cm^3/(mol*s)'), n=2.81, Ea=(5.862,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -45.03
S298 (cal/mol*K) = -1.64
G298 (kcal/mol) = -44.54 |
|
|
! Library reaction: Unclassified
CH2O(19)+C2H(21)=HCO(16)+C2H2(22) 5.400000e+03 2.810 5.862
|
| 146. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -29.2 | -10.9 | -4.8 | -1.8 |
|---|
Arrhenius(A=(2.42e+13,'cm^3/(mol*s)'), n=0, Ea=(83.804,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 84.17
S298 (cal/mol*K) = 8.69
G298 (kcal/mol) = 81.58 |
|
|
! Library reaction: Unclassified
O2(2)+C2H2(22)=HO2(12)+C2H(21) 2.420000e+13 0.000 83.804
|
| 147. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +8.5 | +7.2 | +6.4 | +5.9 |
|---|
Arrhenius(A=(3.19346e+26,'cm^3/(mol*s)'), n=-4.434, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -45.81
S298 (cal/mol*K) = -4.26
G298 (kcal/mol) = -44.54 |
|
|
! Library reaction: Unclassified
H2O2(13)+C2H(21)=HO2(12)+C2H2(22) 3.193460e+26 -4.434 0.000
|
| 148. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.9 | +7.9 | +7.9 | +7.9 |
|---|
Arrhenius(A=(7.23e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -112.34
S298 (cal/mol*K) = -6.66
G298 (kcal/mol) = -110.35 |
|
|
! Library reaction: Unclassified
CH3O(26)+C2H(21)=CH2O(19)+C2H2(22) 7.230000e+13 0.000 0.000
|
| 150. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.6 | +6.6 | +6.6 | +6.6 |
|---|
Arrhenius(A=(3.612e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -32.58
S298 (cal/mol*K) = 0.33
G298 (kcal/mol) = -32.68 |
|
|
! Library reaction: Unclassified
C2H(21)+C2H6(30)=C2H2(22)+C2H5(31) 3.612000e+12 0.000 0.000
|
| 151. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.0 | +7.0 | +7.0 | +7.0 |
|---|
Arrhenius(A=(1.083e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -97.29
S298 (cal/mol*K) = -8.61
G298 (kcal/mol) = -94.72 |
|
|
! Library reaction: Unclassified
C2H(21)+C2H5(31)=C2H2(22)+C2H4(29) 1.083000e+13 0.000 0.000
|
| 152. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.9 | +7.9 | +7.9 | +7.9 |
|---|
Arrhenius(A=(7.92257e+13,'cm^3/(mol*s)'), n=-0.002, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -117.65
S298 (cal/mol*K) = -9.36
G298 (kcal/mol) = -114.86 |
|
|
! Library reaction: Unclassified
HCO(16)+C2H(21)=CO(14)+C2H2(22) 7.922570e+13 -0.002 0.000
|
| 153. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.6 | +5.9 | +6.1 | +6.2 |
|---|
Arrhenius(A=(9.86244e+08,'cm^3/(mol*s)'), n=0.967, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -22.89
S298 (cal/mol*K) = 0.47
G298 (kcal/mol) = -23.03 |
|
|
! Library reaction: Unclassified
C2H(21)+C2H4(29)=C2H2(22)+C2H3(28) 9.862440e+08 0.967 0.000
|
| 154. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.9 | +6.9 | +6.9 | +6.9 |
|---|
Arrhenius(A=(7.22e+12,'cm^3/(mol*s)'), n=-0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -97.57
S298 (cal/mol*K) = -10.78
G298 (kcal/mol) = -94.36 |
|
|
! Library reaction: Unclassified
C2H(21)+C2H3(28)=C2H2(22)+C2H2(22) 7.220000e+12 -0.000 0.000
|
| 157. |
+ (24).png) |
⇔ |
+ + .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.5 | +7.5 | +7.5 | +7.5 |
|---|
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -84.21
S298 (cal/mol*K) = 18.35
G298 (kcal/mol) = -89.68 |
|
|
! Library reaction: Unclassified
O(7)+CH2(S)(24)=H(6)+H(6)+CO(14) 3.000000e+13 0.000 0.000
|
| 160. |
+ (24).png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.9 | +5.7 | +5.4 | +5.1 |
|---|
Arrhenius(A=(6.67e+21,'cm^3/(mol*s)'), n=-3.134, Ea=(3.3,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -70.84
S298 (cal/mol*K) = -6.77
G298 (kcal/mol) = -68.82 |
|
|
! Library reaction: Unclassified
H2O(3)+CH2(S)(24)=H2(9)+CH2O(19) 6.670000e+21 -3.134 3.300
|
| 161. |
+ (24).png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.7 | +7.7 | +7.7 | +7.7 |
|---|
Arrhenius(A=(1.29e+14,'cm^3/(mol*s)'), n=-0.138, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -56.18
S298 (cal/mol*K) = -1.30
G298 (kcal/mol) = -55.80 |
|
|
! Library reaction: Unclassified
H2O2(13)+CH2(S)(24)=OH(8)+CH3O(26) 1.290000e+14 -0.138 0.000
|
| 162. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.4 | +7.2 | +7.2 | +7.2 |
|---|
Arrhenius(A=(1.33e+13,'cm^3/(mol*s)'), n=0, Ea=(-0.55,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -31.28
S298 (cal/mol*K) = 2.49
G298 (kcal/mol) = -32.02 |
|
|
! Library reaction: Unclassified
CH2(S)(24)+CH2O(19)=HCO(16)+CH3(18) 1.330000e+13 0.000 -0.550
|
| 168. |
+ (24).png) |
⇔ |
.png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +3.0 | +3.4 | +3.4 | +3.3 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +4.0 | +4.4 | +4.4 | +4.3 |
|---|
Chebyshev(coeffs=[[8.966,1.966,-0.02308,-0.01233],[0.4656,0.01987,0.01342,0.007086],[-0.06398,0.004732,0.003239,0.001748],[-0.06327,0.001593,0.001088,0.0005862],[-0.03574,0.0003241,0.0002255,0.0001251],[-0.018,3.387e-05,2.521e-05,1.548e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = -120.36
S298 (cal/mol*K) = -31.96
G298 (kcal/mol) = -110.83 |
|
|
! Library reaction: Unclassified
H2(9)+CH2(S)(24)(+M)=CH4(1)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ 8.966e+00 1.966e+00 -2.308e-02 -1.233e-02 /
CHEB/ 4.656e-01 1.987e-02 1.342e-02 7.086e-03 /
CHEB/ -6.398e-02 4.732e-03 3.239e-03 1.748e-03 /
CHEB/ -6.327e-02 1.593e-03 1.088e-03 5.862e-04 /
CHEB/ -3.574e-02 3.241e-04 2.255e-04 1.251e-04 /
CHEB/ -1.800e-02 3.387e-05 2.521e-05 1.548e-05 /
|
| 169. |
+ .png) |
⇔ |
+ (24).png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -26.7 | -10.4 | -4.8 | -1.9 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -26.7 | -10.4 | -4.8 | -1.9 |
|---|
Chebyshev(coeffs=[[-18.3,-0.000452,-0.0003145,-0.0001745],[23.8,0.0004809,0.0003346,0.0001857],[0.2516,-4.697e-05,-3.264e-05,-1.808e-05],[0.09925,-1.564e-05,-1.089e-05,-6.044e-06],[0.03444,1.447e-05,1.006e-05,5.579e-06],[0.01176,-1.599e-05,-1.113e-05,-6.175e-06]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 70.42
S298 (cal/mol*K) = 4.56
G298 (kcal/mol) = 69.06 |
|
|
! Library reaction: Unclassified
O2(2)+CH3(18)(+M)=HO2(12)+CH2(S)(24)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -1.830e+01 -4.520e-04 -3.145e-04 -1.745e-04 /
CHEB/ 2.380e+01 4.809e-04 3.346e-04 1.857e-04 /
CHEB/ 2.516e-01 -4.697e-05 -3.264e-05 -1.808e-05 /
CHEB/ 9.925e-02 -1.564e-05 -1.089e-05 -6.044e-06 /
CHEB/ 3.444e-02 1.447e-05 1.006e-05 5.579e-06 /
CHEB/ 1.176e-02 -1.599e-05 -1.113e-05 -6.175e-06 /
|
| 170. |
.png) |
⇔ |
+ (24).png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -36.4 | -13.8 | -6.3 | -2.5 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -35.4 | -12.8 | -5.3 | -1.5 |
|---|
Chebyshev(coeffs=[[-33.41,2,-0.0003177,-0.0001763],[33.21,0.0004791,0.0003333,0.000185],[0.004513,-4.666e-05,-3.243e-05,-1.797e-05],[0.007966,-1.522e-05,-1.059e-05,-5.881e-06],[0.006618,1.458e-05,1.014e-05,5.622e-06],[0.033,-1.632e-05,-1.135e-05,-6.3e-06]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 102.63
S298 (cal/mol*K) = 37.92
G298 (kcal/mol) = 91.33 |
|
|
! Library reaction: Unclassified
CH3O2(36)(+M)=HO2(12)+CH2(S)(24)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -3.341e+01 2.000e+00 -3.177e-04 -1.763e-04 /
CHEB/ 3.321e+01 4.791e-04 3.333e-04 1.850e-04 /
CHEB/ 4.513e-03 -4.666e-05 -3.243e-05 -1.797e-05 /
CHEB/ 7.966e-03 -1.522e-05 -1.059e-05 -5.881e-06 /
CHEB/ 6.618e-03 1.458e-05 1.014e-05 5.622e-06 /
CHEB/ 3.300e-02 -1.632e-05 -1.135e-05 -6.300e-06 /
|
| 171. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +1.6 | +4.0 | +5.1 | +5.8 |
|---|
Arrhenius(A=(0.01036,'cm^3/(mol*s)'), n=4.34, Ea=(4.906,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -13.02
S298 (cal/mol*K) = -3.34
G298 (kcal/mol) = -12.02 |
|
|
! Library reaction: Unclassified
CH2(S)(24)+CH3(18)=CH(5)+CH4(1) 1.036000e-02 4.340 4.906
|
| 172. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -36.7 | -15.9 | -8.9 | -5.4 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -36.7 | -15.9 | -8.9 | -5.4 |
|---|
Chebyshev(coeffs=[[-27.79,-0.000722,-0.0005023,-0.0002787],[30.32,-0.0003762,-0.0002616,-0.000145],[0.1641,-9.783e-05,-6.793e-05,-3.757e-05],[0.01883,-0.0001178,-8.184e-05,-4.531e-05],[-0.01277,-0.0001155,-8.025e-05,-4.445e-05],[-0.01257,-6.665e-05,-4.631e-05,-2.564e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 76.79
S298 (cal/mol*K) = 0.14
G298 (kcal/mol) = 76.75 |
|
|
! Library reaction: Unclassified
O2(2)+C2H5(31)(+M)=CH2(S)(24)+CH3O2(36)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -2.779e+01 -7.220e-04 -5.023e-04 -2.787e-04 /
CHEB/ 3.032e+01 -3.762e-04 -2.616e-04 -1.450e-04 /
CHEB/ 1.641e-01 -9.783e-05 -6.793e-05 -3.757e-05 /
CHEB/ 1.883e-02 -1.178e-04 -8.184e-05 -4.531e-05 /
CHEB/ -1.277e-02 -1.155e-04 -8.025e-05 -4.445e-05 /
CHEB/ -1.257e-02 -6.665e-05 -4.631e-05 -2.564e-05 /
|
| 173. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -43.9 | -19.5 | -11.0 | -6.7 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -43.9 | -19.5 | -11.0 | -6.7 |
|---|
Chebyshev(coeffs=[[-34.31,-0.0007087,-0.000493,-0.0002736],[35.65,-0.000353,-0.0002454,-0.000136],[0.4555,-8.055e-05,-5.592e-05,-3.092e-05],[0.1208,-0.0001058,-7.35e-05,-4.07e-05],[0.02705,-0.0001074,-7.465e-05,-4.135e-05],[0.003208,-6.152e-05,-4.275e-05,-2.367e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 89.91
S298 (cal/mol*K) = 0.06
G298 (kcal/mol) = 89.89 |
|
|
! Library reaction: Unclassified
HO2(12)+C2H4(29)(+M)=CH2(S)(24)+CH3O2(36)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -3.431e+01 -7.087e-04 -4.930e-04 -2.736e-04 /
CHEB/ 3.565e+01 -3.530e-04 -2.454e-04 -1.360e-04 /
CHEB/ 4.555e-01 -8.055e-05 -5.592e-05 -3.092e-05 /
CHEB/ 1.208e-01 -1.058e-04 -7.350e-05 -4.070e-05 /
CHEB/ 2.705e-02 -1.074e-04 -7.465e-05 -4.135e-05 /
CHEB/ 3.208e-03 -6.152e-05 -4.275e-05 -2.367e-05 /
|
| 174. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -0.4 | +2.3 | +3.5 | +4.3 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -0.8 | +2.2 | +3.5 | +4.3 |
|---|
Chebyshev(coeffs=[[6.109,-0.4761,-0.2058,-0.03283],[4.025,0.469,0.1755,0.005353],[0.5149,0.05077,0.04742,0.02569],[0.1468,-0.02379,-0.00461,0.006586],[0.03916,-0.01922,-0.01032,-0.002483],[0.01166,-0.006354,-0.005007,-0.00293]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = -4.02
S298 (cal/mol*K) = -4.18
G298 (kcal/mol) = -2.77 |
|
|
! Library reaction: Unclassified
CH2(S)(24)+CH4(1)(+M)=H(6)+C2H5(31)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ 6.109e+00 -4.761e-01 -2.058e-01 -3.283e-02 /
CHEB/ 4.025e+00 4.690e-01 1.755e-01 5.353e-03 /
CHEB/ 5.149e-01 5.077e-02 4.742e-02 2.569e-02 /
CHEB/ 1.468e-01 -2.379e-02 -4.610e-03 6.586e-03 /
CHEB/ 3.916e-02 -1.922e-02 -1.032e-02 -2.483e-03 /
CHEB/ 1.166e-02 -6.354e-03 -5.007e-03 -2.930e-03 /
|
| 175. |
+ .png) |
⇔ |
.png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +0.1 | +1.9 | +2.2 | +2.2 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +0.7 | +2.7 | +3.1 | +3.2 |
|---|
Chebyshev(coeffs=[[6.005,1.43,-0.2389,-0.03303],[2.524,0.4506,0.1501,-0.01011],[-0.1574,0.09634,0.0619,0.02097],[-0.1298,0.01321,0.01501,0.01138],[-0.07116,-0.006172,-0.0002299,0.00318],[-0.03316,-0.006756,-0.003069,-0.0001782]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = -104.77
S298 (cal/mol*K) = -34.89
G298 (kcal/mol) = -94.37 |
|
|
! Library reaction: Unclassified
CH2(S)(24)+CH4(1)(+M)=C2H6(30)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ 6.005e+00 1.430e+00 -2.389e-01 -3.303e-02 /
CHEB/ 2.524e+00 4.506e-01 1.501e-01 -1.011e-02 /
CHEB/ -1.574e-01 9.634e-02 6.190e-02 2.097e-02 /
CHEB/ -1.298e-01 1.321e-02 1.501e-02 1.138e-02 /
CHEB/ -7.116e-02 -6.172e-03 -2.299e-04 3.180e-03 /
CHEB/ -3.316e-02 -6.756e-03 -3.069e-03 -1.782e-04 /
|
| 176. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -30.7 | -10.9 | -4.5 | -1.4 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -30.7 | -11.0 | -4.5 | -1.4 |
|---|
Chebyshev(coeffs=[[-21.95,-0.001364,-0.0009485,-0.0005254],[28.54,-0.001593,-0.001107,-0.0006129],[0.03469,-0.0001277,-8.833e-05,-4.854e-05],[-0.1011,0.0003998,0.0002779,0.000154],[-0.05999,0.0002313,0.0001606,8.879e-05],[-0.01025,-2.996e-05,-2.091e-05,-1.166e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 83.54
S298 (cal/mol*K) = 4.49
G298 (kcal/mol) = 82.20 |
|
|
! Library reaction: Unclassified
CH3(18)+C2H4(29)(+M)=CH2(S)(24)+C2H5(31)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -2.195e+01 -1.364e-03 -9.485e-04 -5.254e-04 /
CHEB/ 2.854e+01 -1.593e-03 -1.107e-03 -6.129e-04 /
CHEB/ 3.469e-02 -1.277e-04 -8.833e-05 -4.854e-05 /
CHEB/ -1.011e-01 3.998e-04 2.779e-04 1.540e-04 /
CHEB/ -5.999e-02 2.313e-04 1.606e-04 8.879e-05 /
CHEB/ -1.025e-02 -2.996e-05 -2.091e-05 -1.166e-05 /
|
| 177. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -29.2 | -10.8 | -4.7 | -1.8 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -29.2 | -10.8 | -4.7 | -1.8 |
|---|
Chebyshev(coeffs=[[-20.79,-0.001365,-0.0009488,-0.0005256],[26.95,0.001225,0.000851,0.000471],[-0.1039,3.556e-05,2.502e-05,1.413e-05],[-0.04126,-0.0001044,-7.251e-05,-4.014e-05],[-0.01513,-6.171e-05,-4.295e-05,-2.384e-05],[-0.005896,-1.178e-05,-8.225e-06,-4.59e-06]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 83.82
S298 (cal/mol*K) = 6.66
G298 (kcal/mol) = 81.84 |
|
|
! Library reaction: Unclassified
CH3(18)+C2H2(22)(+M)=CH2(S)(24)+C2H3(28)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -2.079e+01 -1.365e-03 -9.488e-04 -5.256e-04 /
CHEB/ 2.695e+01 1.225e-03 8.510e-04 4.710e-04 /
CHEB/ -1.039e-01 3.556e-05 2.502e-05 1.413e-05 /
CHEB/ -4.126e-02 -1.044e-04 -7.251e-05 -4.014e-05 /
CHEB/ -1.513e-02 -6.171e-05 -4.295e-05 -2.384e-05 /
CHEB/ -5.896e-03 -1.178e-05 -8.225e-06 -4.590e-06 /
|
| 178. |
+ .png) |
⇔ |
+ (24).png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.4 | +5.6 | +5.8 | +5.8 |
|---|
Arrhenius(A=(3.3656e+10,'cm^3/(mol*s)'), n=0.414, Ea=(0.576,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -42.80
S298 (cal/mol*K) = -4.28
G298 (kcal/mol) = -41.52 |
|
|
! Library reaction: Unclassified
HO2(12)+CH(5)=O2(2)+CH2(S)(24) 3.365600e+10 0.414 0.576
|
| 179. |
+ .png) |
⇔ |
+ (24).png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.3 | +7.5 | +7.5 | +7.5 |
|---|
Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0.652,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -76.28
S298 (cal/mol*K) = -4.95
G298 (kcal/mol) = -74.80 |
|
|
! Library reaction: Unclassified
CH(5)+HCO(16)=CO(14)+CH2(S)(24) 4.000000e+13 0.000 0.652
|
| 180. |
+ .png) |
⇔ |
(24).png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +5.7 | +5.2 | +4.9 | +4.6 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +6.5 | +6.1 | +5.8 | +5.5 |
|---|
Chebyshev(coeffs=[[11.3,1.746,-0.1174,-0.02516],[-0.5631,0.1594,0.07199,0.0132],[-0.2407,0.01369,0.007603,0.002594],[-0.09568,0.006855,0.002159,-6.245e-05],[-0.03905,0.001317,0.0004139,0.0001182],[-0.01099,-0.005383,-0.000473,0.001024]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = -91.96
S298 (cal/mol*K) = -25.97
G298 (kcal/mol) = -84.22 |
|
|
! Library reaction: Unclassified
H(6)+CH(5)(+M)=CH2(S)(24)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ 1.130e+01 1.746e+00 -1.174e-01 -2.516e-02 /
CHEB/ -5.631e-01 1.594e-01 7.199e-02 1.320e-02 /
CHEB/ -2.407e-01 1.369e-02 7.603e-03 2.594e-03 /
CHEB/ -9.568e-02 6.855e-03 2.159e-03 -6.245e-05 /
CHEB/ -3.905e-02 1.317e-03 4.139e-04 1.182e-04 /
CHEB/ -1.099e-02 -5.383e-03 -4.730e-04 1.024e-03 /
|
| 182. |
+ (17).png) |
⇔ |
+ + .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.9 | +7.9 | +7.9 | +7.9 |
|---|
Arrhenius(A=(8e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -75.23
S298 (cal/mol*K) = 16.91
G298 (kcal/mol) = -80.27 |
|
|
! Library reaction: Unclassified
O(7)+CH2(T)(17)=H(6)+H(6)+CO(14) 8.000000e+13 0.000 0.000
|
| 187. |
+ (17).png) |
⇔ |
+ + .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.0 | +6.2 | +6.3 | +6.3 |
|---|
Arrhenius(A=(2.643e+12,'cm^3/(mol*s)'), n=0, Ea=(1,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -58.90
S298 (cal/mol*K) = 22.92
G298 (kcal/mol) = -65.73 |
|
|
! Library reaction: Unclassified
O2(2)+CH2(T)(17)=H(6)+OH(8)+CO(14) 2.643000e+12 0.000 1.000
|
| 188. |
+ (17).png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.8 | +6.0 | +6.1 | +6.1 |
|---|
Arrhenius(A=(1.6e+12,'cm^3/(mol*s)'), n=0, Ea=(1,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -60.08
S298 (cal/mol*K) = -4.89
G298 (kcal/mol) = -58.63 |
|
|
! Library reaction: Unclassified
O2(2)+CH2(T)(17)=O(7)+CH2O(19) 1.600000e+12 0.000 1.000
|
| 189. |
+ (17).png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.3 | +5.5 | +5.6 | +5.6 |
|---|
Arrhenius(A=(5.2e+11,'cm^3/(mol*s)'), n=0, Ea=(1,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -177.66
S298 (cal/mol*K) = -3.38
G298 (kcal/mol) = -176.66 |
|
|
! Library reaction: Unclassified
O2(2)+CH2(T)(17)=H2O(3)+CO(14) 5.200000e+11 0.000 1.000
|
| 190. |
+ (17).png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.7 | +7.7 | +7.7 | +7.7 |
|---|
Arrhenius(A=(5e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -77.03
S298 (cal/mol*K) = -3.82
G298 (kcal/mol) = -75.89 |
|
|
! Library reaction: Unclassified
C(4)+CH2(T)(17)=H(6)+C2H(21) 5.000000e+13 0.000 0.000
|
| 192. |
+ (17).png) |
⇔ |
+ + .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +3.5 | +5.9 | +6.7 | +7.1 |
|---|
Arrhenius(A=(2e+14,'cm^3/(mol*s)'), n=0, Ea=(10.989,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -28.37
S298 (cal/mol*K) = 9.58
G298 (kcal/mol) = -31.23 |
|
|
! Library reaction: Unclassified
CH2(T)(17)+CH2(T)(17)=H(6)+H(6)+C2H2(22) 2.000000e+14 0.000 10.989
|
| 194. |
+ (24).png) |
⇔ |
+ (17).png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.5 | +7.5 | +7.5 | +7.5 |
|---|
Arrhenius(A=(3.13e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -8.98
S298 (cal/mol*K) = 1.44
G298 (kcal/mol) = -9.41 |
|
|
! Library reaction: Unclassified
O2(2)+CH2(S)(24)=O2(2)+CH2(T)(17) 3.130000e+13 0.000 0.000
|
| 197. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +3.7 | +5.3 | +6.1 | +6.6 |
|---|
Arrhenius(A=(0.074,'cm^3/(mol*s)'), n=4.21, Ea=(1.12,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -22.30
S298 (cal/mol*K) = 1.05
G298 (kcal/mol) = -22.61 |
|
|
! Library reaction: Unclassified
CH2(T)(17)+CH2O(19)=HCO(16)+CH3(18) 7.400000e-02 4.210 1.120
|
| 203. |
+ (17).png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.2 | +5.6 | +5.8 | +6.0 |
|---|
Arrhenius(A=(1.57027e+08,'cm^3/(mol*s)'), n=1.147, Ea=(0.247,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -61.44
S298 (cal/mol*K) = -6.00
G298 (kcal/mol) = -59.65 |
|
|
! Library reaction: Unclassified
HO2(12)+CH2(T)(17)=O2(2)+CH3(18) 1.570270e+08 1.147 0.247
|
| 204. |
+ (17).png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +3.1 | +4.4 | +5.1 | +5.5 |
|---|
Arrhenius(A=(28.8,'cm^3/(mol*s)'), n=3.1, Ea=(1.569,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -23.08
S298 (cal/mol*K) = -1.57
G298 (kcal/mol) = -22.62 |
|
|
! Library reaction: Unclassified
H2O2(13)+CH2(T)(17)=HO2(12)+CH3(18) 2.880000e+01 3.100 1.569
|
| 206. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.9 | +6.4 | +6.7 | +6.9 |
|---|
Arrhenius(A=(6.05025e+07,'cm^3/(mol*s)'), n=1.538, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -89.61
S298 (cal/mol*K) = -3.98
G298 (kcal/mol) = -88.42 |
|
|
! Library reaction: Unclassified
CH2(T)(17)+CH3O(26)=CH2O(19)+CH3(18) 6.050250e+07 1.538 0.000
|
| 207. |
+ (17).png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.1 | +5.4 | +5.9 | +6.3 |
|---|
Arrhenius(A=(317630,'cm^3/(mol*s)'), n=2.14, Ea=(2.594,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -7.79
S298 (cal/mol*K) = -5.74
G298 (kcal/mol) = -6.08 |
|
|
! Library reaction: Unclassified
OH(8)+CH2(T)(17)=O(7)+CH3(18) 3.176300e+05 2.140 2.594
|
| 208. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +1.4 | +4.1 | +5.3 | +6.0 |
|---|
Arrhenius(A=(17.1736,'cm^3/(mol*s)'), n=3.527, Ea=(7.727,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -9.85
S298 (cal/mol*K) = 3.02
G298 (kcal/mol) = -10.75 |
|
|
! Library reaction: Unclassified
CH2(T)(17)+C2H6(30)=CH3(18)+C2H5(31) 1.717356e+01 3.527 7.727
|
| 209. |
+ .png) |
⇔ |
.png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +3.9 | +3.6 | +3.4 | +3.4 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +4.9 | +4.6 | +4.4 | +4.4 |
|---|
Chebyshev(coeffs=[[9.749,1.996,-0.00309,-0.001708],[-0.2985,0.003228,0.002239,0.001235],[-0.128,0.0004676,0.0003256,0.0001809],[-0.02038,-0.0001487,-0.0001028,-5.646e-05],[0.02109,-0.0001815,-0.000126,-6.966e-05],[0.02706,-8.504e-05,-5.92e-05,-3.288e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = -100.01
S298 (cal/mol*K) = -34.93
G298 (kcal/mol) = -89.60 |
|
|
! Library reaction: Unclassified
CH2(T)(17)+CH3(18)(+M)=C2H5(31)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ 9.749e+00 1.996e+00 -3.090e-03 -1.708e-03 /
CHEB/ -2.985e-01 3.228e-03 2.239e-03 1.235e-03 /
CHEB/ -1.280e-01 4.676e-04 3.256e-04 1.809e-04 /
CHEB/ -2.038e-02 -1.487e-04 -1.028e-04 -5.646e-05 /
CHEB/ 2.109e-02 -1.815e-04 -1.260e-04 -6.966e-05 /
CHEB/ 2.706e-02 -8.504e-05 -5.920e-05 -3.288e-05 /
|
| 210. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +8.0 | +8.0 | +8.0 | +8.0 |
|---|
Arrhenius(A=(9.03e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -74.56
S298 (cal/mol*K) = -5.93
G298 (kcal/mol) = -72.79 |
|
|
! Library reaction: Unclassified
CH2(T)(17)+C2H5(31)=CH3(18)+C2H4(29) 9.030000e+13 0.000 0.000
|
| 211. |
+ (17).png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.6 | +7.6 | +7.6 | +7.6 |
|---|
Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -94.92
S298 (cal/mol*K) = -6.67
G298 (kcal/mol) = -92.93 |
|
|
! Library reaction: Unclassified
HCO(16)+CH2(T)(17)=CO(14)+CH3(18) 4.000000e+13 0.000 0.000
|
| 212. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -25.8 | -7.9 | -2.1 | +0.7 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -25.8 | -8.0 | -2.1 | +0.7 |
|---|
Chebyshev(coeffs=[[-17.29,-0.002049,-0.001423,-0.0007875],[25.77,-0.002178,-0.001512,-0.0008359],[0.05816,0.0001392,9.732e-05,5.443e-05],[-0.08978,0.0007932,0.0005505,0.0003043],[-0.05197,0.0003603,0.0002496,0.0001374],[-0.005622,-0.0001017,-7.079e-05,-3.931e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 74.56
S298 (cal/mol*K) = 5.93
G298 (kcal/mol) = 72.79 |
|
|
! Library reaction: Unclassified
CH3(18)+C2H4(29)(+M)=CH2(T)(17)+C2H5(31)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -1.729e+01 -2.049e-03 -1.423e-03 -7.875e-04 /
CHEB/ 2.577e+01 -2.178e-03 -1.512e-03 -8.359e-04 /
CHEB/ 5.816e-02 1.392e-04 9.732e-05 5.443e-05 /
CHEB/ -8.978e-02 7.932e-04 5.505e-04 3.043e-04 /
CHEB/ -5.197e-02 3.603e-04 2.496e-04 1.374e-04 /
CHEB/ -5.622e-03 -1.017e-04 -7.079e-05 -3.931e-05 /
|
| 213. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -0.2 | +3.2 | +4.6 | +5.4 |
|---|
Arrhenius(A=(5.50544,'cm^3/(mol*s)'), n=3.589, Ea=(10.572,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -0.16
S298 (cal/mol*K) = 3.16
G298 (kcal/mol) = -1.10 |
|
|
! Library reaction: Unclassified
CH2(T)(17)+C2H4(29)=CH3(18)+C2H3(28) 5.505440e+00 3.589 10.572
|
| 214. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.8 | +7.8 | +7.8 | +7.8 |
|---|
Arrhenius(A=(6.02e+13,'cm^3/(mol*s)'), n=-0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -74.84
S298 (cal/mol*K) = -8.10
G298 (kcal/mol) = -72.43 |
|
|
! Library reaction: Unclassified
CH2(T)(17)+C2H3(28)=CH3(18)+C2H2(22) 6.020000e+13 -0.000 0.000
|
| 215. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.6 | +5.9 | +6.0 | +6.0 |
|---|
Arrhenius(A=(1.359e+12,'cm^3/(mol*s)'), n=-0, Ea=(1.225,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -22.73
S298 (cal/mol*K) = -2.69
G298 (kcal/mol) = -21.93 |
|
|
! Library reaction: Unclassified
CH3(18)+C2H(21)=CH2(T)(17)+C2H2(22) 1.359000e+12 -0.000 1.225
|
| 216. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.5 | +6.5 | +6.7 | +6.9 |
|---|
Arrhenius(A=(8.5421e+15,'cm^3/(mol*s)'), n=-0.744, Ea=(5.652,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -37.72
S298 (cal/mol*K) = -7.04
G298 (kcal/mol) = -35.62 |
|
|
! Library reaction: Unclassified
OH(8)+CH(5)=H2O(3)+C(4) 8.542100e+15 -0.744 5.652
|
| 217. |
+ (24).png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.5 | +6.1 | +6.6 | +6.8 |
|---|
Arrhenius(A=(1.70842e+16,'cm^3/(mol*s)'), n=-0.744, Ea=(8.624,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -26.80
S298 (cal/mol*K) = -0.33
G298 (kcal/mol) = -26.70 |
|
|
! Library reaction: Unclassified
OH(8)+CH2(S)(24)=H2O(3)+CH(5) 1.708420e+16 -0.744 8.624
|
| 218. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.9 | +7.3 | +7.4 | +7.4 |
|---|
Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(1.599,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -65.36
S298 (cal/mol*K) = 1.77
G298 (kcal/mol) = -65.88 |
|
|
! Library reaction: Unclassified
C(4)+HCO(16)=CO(14)+CH(5) 4.000000e+13 0.000 1.599
|
| 219. |
+ (17).png) |
⇔ |
.png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +1.2 | +0.9 | +1.1 | +1.3 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +2.2 | +1.9 | +2.1 | +2.4 |
|---|
Chebyshev(coeffs=[[7.194,1.998,-0.001504,-0.0008339],[-0.003001,0.001236,0.0008591,0.0004756],[0.127,0.0001348,9.396e-05,5.227e-05],[0.1572,1.377e-05,9.595e-06,5.338e-06],[0.07404,-9.8e-06,-6.802e-06,-3.759e-06],[0.031,1.429e-05,9.929e-06,5.499e-06]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = -95.29
S298 (cal/mol*K) = -43.29
G298 (kcal/mol) = -82.39 |
|
|
! Library reaction: Unclassified
O2(2)+CH2(T)(17)(+M)=C1OO1(207)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ 7.194e+00 1.998e+00 -1.504e-03 -8.339e-04 /
CHEB/ -3.001e-03 1.236e-03 8.591e-04 4.756e-04 /
CHEB/ 1.270e-01 1.348e-04 9.396e-05 5.227e-05 /
CHEB/ 1.572e-01 1.377e-05 9.595e-06 5.338e-06 /
CHEB/ 7.404e-02 -9.800e-06 -6.802e-06 -3.759e-06 /
CHEB/ 3.100e-02 1.429e-05 9.929e-06 5.499e-06 /
|
| 220. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -5.6 | +0.7 | +2.9 | +3.9 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -5.6 | +0.7 | +2.9 | +3.9 |
|---|
Chebyshev(coeffs=[[1.257,-0.03306,-0.0225,-0.01203],[9.238,0.01014,0.006967,0.003786],[0.04028,0.009835,0.00661,0.003456],[-0.008569,-0.000924,-0.0006229,-0.0003275],[-0.02025,-0.003069,-0.002041,-0.001047],[-0.0154,-0.001164,-0.0007751,-0.0003987]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 28.22
S298 (cal/mol*K) = -3.46
G298 (kcal/mol) = 29.25 |
|
|
! Library reaction: Unclassified
O2(2)+C2H5(31)(+M)=O(7)+C2H5O(49)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ 1.257e+00 -3.306e-02 -2.250e-02 -1.203e-02 /
CHEB/ 9.238e+00 1.014e-02 6.967e-03 3.786e-03 /
CHEB/ 4.028e-02 9.835e-03 6.610e-03 3.456e-03 /
CHEB/ -8.569e-03 -9.240e-04 -6.229e-04 -3.275e-04 /
CHEB/ -2.025e-02 -3.069e-03 -2.041e-03 -1.047e-03 /
CHEB/ -1.540e-02 -1.164e-03 -7.751e-04 -3.987e-04 /
|
| 221. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -12.9 | -3.0 | +0.6 | +2.4 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -13.0 | -3.0 | +0.6 | +2.4 |
|---|
Chebyshev(coeffs=[[-5.378,-0.03289,-0.02239,-0.01197],[14.53,0.01065,0.007308,0.003964],[0.318,0.01029,0.006913,0.003612],[0.09247,-0.0006837,-0.0004633,-0.0002458],[0.02145,-0.002983,-0.001984,-0.001019],[0.001885,-0.001132,-0.0007545,-0.0003887]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 41.34
S298 (cal/mol*K) = -3.54
G298 (kcal/mol) = 42.39 |
|
|
! Library reaction: Unclassified
HO2(12)+C2H4(29)(+M)=O(7)+C2H5O(49)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -5.378e+00 -3.289e-02 -2.239e-02 -1.197e-02 /
CHEB/ 1.453e+01 1.065e-02 7.308e-03 3.964e-03 /
CHEB/ 3.180e-01 1.029e-02 6.913e-03 3.612e-03 /
CHEB/ 9.247e-02 -6.837e-04 -4.633e-04 -2.458e-04 /
CHEB/ 2.145e-02 -2.983e-03 -1.984e-03 -1.019e-03 /
CHEB/ 1.885e-03 -1.132e-03 -7.545e-04 -3.887e-04 /
|
| 222. |
+ .png) |
⇔ |
.png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +5.1 | +4.5 | +3.9 | +3.4 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +5.2 | +4.9 | +4.5 | +4.1 |
|---|
Chebyshev(coeffs=[[10.28,0.867,-0.2848,0.01441],[-0.7014,0.4906,0.01998,-0.05509],[-0.4907,0.1786,0.0525,-0.01161],[-0.1823,0.1045,0.02332,-0.003328],[-0.04833,0.04408,0.0121,-0.000851],[-0.03701,0.003507,0.007555,0.00249]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = -24.15
S298 (cal/mol*K) = -31.23
G298 (kcal/mol) = -14.85 |
|
|
! Library reaction: Unclassified
OH(8)+C2H4(29)(+M)=C2H5O(49)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ 1.028e+01 8.670e-01 -2.848e-01 1.441e-02 /
CHEB/ -7.014e-01 4.906e-01 1.998e-02 -5.509e-02 /
CHEB/ -4.907e-01 1.786e-01 5.250e-02 -1.161e-02 /
CHEB/ -1.823e-01 1.045e-01 2.332e-02 -3.328e-03 /
CHEB/ -4.833e-02 4.408e-02 1.210e-02 -8.510e-04 /
CHEB/ -3.701e-02 3.507e-03 7.555e-03 2.490e-03 /
|
| 224. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -35.7 | -14.1 | -6.9 | -3.3 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -35.7 | -14.1 | -6.9 | -3.3 |
|---|
Chebyshev(coeffs=[[-26.76,-0.001388,-0.0009654,-0.0005354],[31.64,0.0002439,0.0001696,9.407e-05],[0.02671,0.00036,0.0002503,0.0001387],[0.008762,0.0003441,0.0002392,0.0001326],[0.0002352,6.326e-05,4.401e-05,2.441e-05],[-0.001446,-7.621e-05,-5.295e-05,-2.931e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 98.59
S298 (cal/mol*K) = 2.54
G298 (kcal/mol) = 97.83 |
|
|
! Library reaction: Unclassified
CH2O(19)+CH3(18)(+M)=CH2(S)(24)+CH3O(26)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -2.676e+01 -1.388e-03 -9.654e-04 -5.354e-04 /
CHEB/ 3.164e+01 2.439e-04 1.696e-04 9.407e-05 /
CHEB/ 2.671e-02 3.600e-04 2.503e-04 1.387e-04 /
CHEB/ 8.762e-03 3.441e-04 2.392e-04 1.326e-04 /
CHEB/ 2.352e-04 6.326e-05 4.401e-05 2.441e-05 /
CHEB/ -1.446e-03 -7.621e-05 -5.295e-05 -2.931e-05 /
|
| 225. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -32.9 | -14.0 | -7.9 | -5.0 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -32.9 | -14.1 | -7.9 | -5.0 |
|---|
Chebyshev(coeffs=[[-24.47,-0.006752,-0.00469,-0.002595],[27.49,0.001581,0.001098,0.0006082],[-0.1455,0.001275,0.0008856,0.00049],[-0.09341,0.001546,0.001071,0.0005906],[-0.04918,0.0006787,0.00047,0.0002588],[-0.02365,-6.217e-06,-4.134e-06,-2.119e-06]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 86.15
S298 (cal/mol*K) = 4.81
G298 (kcal/mol) = 84.71 |
|
|
! Library reaction: Unclassified
OH(8)+C2H4(29)(+M)=CH2(S)(24)+CH3O(26)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -2.447e+01 -6.752e-03 -4.690e-03 -2.595e-03 /
CHEB/ 2.749e+01 1.581e-03 1.098e-03 6.082e-04 /
CHEB/ -1.455e-01 1.275e-03 8.856e-04 4.900e-04 /
CHEB/ -9.341e-02 1.546e-03 1.071e-03 5.906e-04 /
CHEB/ -4.918e-02 6.787e-04 4.700e-04 2.588e-04 /
CHEB/ -2.365e-02 -6.217e-06 -4.134e-06 -2.119e-06 /
|
| 226. |
.png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -35.9 | -12.0 | -4.4 | -0.8 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -34.9 | -11.0 | -3.4 | +0.2 |
|---|
Chebyshev(coeffs=[[-32.86,1.999,-0.000972,-0.0005391],[34.77,0.0002318,0.0001613,8.943e-05],[-0.2886,0.0003565,0.0002479,0.0001374],[-0.2012,0.0003454,0.0002402,0.0001331],[-0.07218,6.526e-05,4.539e-05,2.518e-05],[-0.008639,-7.529e-05,-5.23e-05,-2.895e-05]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 110.30
S298 (cal/mol*K) = 36.05
G298 (kcal/mol) = 99.56 |
|
|
! Library reaction: Unclassified
C2H5O(49)(+M)=CH2(S)(24)+CH3O(26)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -3.286e+01 1.999e+00 -9.720e-04 -5.391e-04 /
CHEB/ 3.477e+01 2.318e-04 1.613e-04 8.943e-05 /
CHEB/ -2.886e-01 3.565e-04 2.479e-04 1.374e-04 /
CHEB/ -2.012e-01 3.454e-04 2.402e-04 1.331e-04 /
CHEB/ -7.218e-02 6.526e-05 4.539e-05 2.518e-05 /
CHEB/ -8.639e-03 -7.529e-05 -5.230e-05 -2.895e-05 /
|
| 227. |
.png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -29.0 | -9.0 | -2.7 | +0.4 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -28.0 | -8.0 | -1.7 | +1.4 |
|---|
Chebyshev(coeffs=[[-26.45,1.998,-0.001353,-0.0007501],[29.06,0.0005006,0.0003481,0.0001929],[-0.1624,0.0005286,0.0003674,0.0002035],[-0.1504,0.0004652,0.0003233,0.000179],[-0.05125,6.408e-05,4.46e-05,2.476e-05],[0.0002529,-0.0001173,-8.146e-05,-4.504e-05]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 90.92
S298 (cal/mol*K) = 31.42
G298 (kcal/mol) = 81.55 |
|
|
! Library reaction: Unclassified
C2H5O(49)(+M)=O(7)+C2H5(31)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -2.645e+01 1.998e+00 -1.353e-03 -7.501e-04 /
CHEB/ 2.906e+01 5.006e-04 3.481e-04 1.929e-04 /
CHEB/ -1.624e-01 5.286e-04 3.674e-04 2.035e-04 /
CHEB/ -1.504e-01 4.652e-04 3.233e-04 1.790e-04 /
CHEB/ -5.125e-02 6.408e-05 4.460e-05 2.476e-05 /
CHEB/ 2.529e-04 -1.173e-04 -8.146e-05 -4.504e-05 /
|
| 228. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -63.2 | -27.8 | -16.1 | -10.3 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -63.2 | -27.8 | -16.1 | -10.3 |
|---|
Chebyshev(coeffs=[[-52.52,-7.838e-05,-5.456e-05,-3.029e-05],[51.75,-3.328e-07,-2.313e-07,-1.28e-07],[-0.02671,3.489e-05,2.429e-05,1.348e-05],[-0.05848,1.909e-05,1.329e-05,7.377e-06],[-0.03511,3.58e-06,2.492e-06,1.384e-06],[-0.01511,-1.79e-06,-1.246e-06,-6.914e-07]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 158.86
S298 (cal/mol*K) = 5.26
G298 (kcal/mol) = 157.30 |
|
|
! Library reaction: Unclassified
CH2O(19)+CH2O(19)(+M)=CH2(T)(17)+CH2O2(59)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -5.252e+01 -7.838e-05 -5.456e-05 -3.029e-05 /
CHEB/ 5.175e+01 -3.328e-07 -2.313e-07 -1.280e-07 /
CHEB/ -2.671e-02 3.489e-05 2.429e-05 1.348e-05 /
CHEB/ -5.848e-02 1.909e-05 1.329e-05 7.377e-06 /
CHEB/ -3.511e-02 3.580e-06 2.492e-06 1.384e-06 /
CHEB/ -1.511e-02 -1.790e-06 -1.246e-06 -6.914e-07 /
|
| 229. |
+ (17).png) |
⇔ |
.png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +2.6 | +2.6 | +2.5 | +2.5 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +3.6 | +3.6 | +3.6 | +3.5 |
|---|
Chebyshev(coeffs=[[8.519,1.998,-0.001507,-0.0008356],[0.08105,0.00124,0.0008618,0.0004771],[-0.1182,0.0001363,9.498e-05,5.284e-05],[0.01097,1.405e-05,9.789e-06,5.446e-06],[0.008866,-9.841e-06,-6.83e-06,-3.775e-06],[-0.01563,1.457e-05,1.013e-05,5.61e-06]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = -80.44
S298 (cal/mol*K) = -32.47
G298 (kcal/mol) = -70.76 |
|
|
! Library reaction: Unclassified
O2(2)+CH2(T)(17)(+M)=CH2O2(59)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ 8.519e+00 1.998e+00 -1.507e-03 -8.356e-04 /
CHEB/ 8.105e-02 1.240e-03 8.618e-04 4.771e-04 /
CHEB/ -1.182e-01 1.363e-04 9.498e-05 5.284e-05 /
CHEB/ 1.097e-02 1.405e-05 9.789e-06 5.446e-06 /
CHEB/ 8.866e-03 -9.841e-06 -6.830e-06 -3.775e-06 /
CHEB/ -1.563e-02 1.457e-05 1.013e-05 5.610e-06 /
|
| 230. |
.png) |
⇔ |
.png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +9.6 | +9.0 | +8.3 | +7.6 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +10.6 | +10.0 | +9.3 | +8.8 |
|---|
Chebyshev(coeffs=[[9.132,2.065,0.03577,0.01213],[-0.9318,0.1083,0.06025,0.02069],[-0.5388,0.07149,0.03929,0.01304],[-0.2128,0.04366,0.02282,0.006437],[-0.07172,0.027,0.0131,0.002663],[-0.04329,0.01657,0.007545,0.0009736]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = -14.86
S298 (cal/mol*K) = -10.82
G298 (kcal/mol) = -11.63 |
|
|
! Library reaction: Unclassified
CH2O2(59)(+M)=C1OO1(207)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ 9.132e+00 2.065e+00 3.577e-02 1.213e-02 /
CHEB/ -9.318e-01 1.083e-01 6.025e-02 2.069e-02 /
CHEB/ -5.388e-01 7.149e-02 3.929e-02 1.304e-02 /
CHEB/ -2.128e-01 4.366e-02 2.282e-02 6.437e-03 /
CHEB/ -7.172e-02 2.700e-02 1.310e-02 2.663e-03 /
CHEB/ -4.329e-02 1.657e-02 7.545e-03 9.736e-04 /
|
| 231. |
+ .png) |
⇔ |
.png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -0.5 | -0.4 | -0.9 | -1.5 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +0.5 | +0.6 | +0.1 | -0.5 |
|---|
Chebyshev(coeffs=[[4.873,1.993,-0.004516,-0.00249],[0.3231,0.004956,0.003429,0.001885],[-0.7785,0.0009102,0.0006333,0.0003514],[-0.2482,-0.0002955,-0.0002034,-0.0001109],[-0.08927,-0.00015,-0.0001037,-5.702e-05],[-0.04787,0.0001566,0.0001079,5.886e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = -20.35
S298 (cal/mol*K) = -27.59
G298 (kcal/mol) = -12.13 |
|
|
! Library reaction: Unclassified
O(7)+CH2O(19)(+M)=CH2O2(59)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ 4.873e+00 1.993e+00 -4.516e-03 -2.490e-03 /
CHEB/ 3.231e-01 4.956e-03 3.429e-03 1.885e-03 /
CHEB/ -7.785e-01 9.102e-04 6.333e-04 3.514e-04 /
CHEB/ -2.482e-01 -2.955e-04 -2.034e-04 -1.109e-04 /
CHEB/ -8.927e-02 -1.500e-04 -1.037e-04 -5.702e-05 /
CHEB/ -4.787e-02 1.566e-04 1.079e-04 5.886e-05 /
|
| 232. |
+ .png) |
⇔ |
.png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -1.6 | -1.7 | -2.1 | -2.4 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -0.6 | -0.7 | -1.1 | -1.4 |
|---|
Chebyshev(coeffs=[[3.887,1.993,-0.004602,-0.002537],[0.1791,0.004902,0.003391,0.001864],[-0.5656,0.0009148,0.0006364,0.000353],[-0.1138,-0.0002865,-0.0001972,-0.0001074],[-0.03014,-0.0001454,-0.0001006,-5.524e-05],[-0.003751,0.0001605,0.0001106,6.037e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = -35.21
S298 (cal/mol*K) = -38.41
G298 (kcal/mol) = -23.77 |
|
|
! Library reaction: Unclassified
O(7)+CH2O(19)(+M)=C1OO1(207)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ 3.887e+00 1.993e+00 -4.602e-03 -2.537e-03 /
CHEB/ 1.791e-01 4.902e-03 3.391e-03 1.864e-03 /
CHEB/ -5.656e-01 9.148e-04 6.364e-04 3.530e-04 /
CHEB/ -1.138e-01 -2.865e-04 -1.972e-04 -1.074e-04 /
CHEB/ -3.014e-02 -1.454e-04 -1.006e-04 -5.524e-05 /
CHEB/ -3.751e-03 1.605e-04 1.106e-04 6.037e-05 /
|
| 233. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -1.8 | +2.9 | +4.5 | +5.3 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -1.8 | +2.9 | +4.5 | +5.3 |
|---|
Chebyshev(coeffs=[[4.922,-0.03166,-0.02145,-0.01137],[6.767,0.03892,0.02619,0.01372],[0.1115,-0.006966,-0.004466,-0.002133],[0.02019,-0.001087,-0.0008267,-0.0005217],[-0.008007,-8.809e-05,-6.401e-05,-3.829e-05],[-0.008853,3.895e-06,4.087e-06,3.539e-06]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 19.25
S298 (cal/mol*K) = -3.79
G298 (kcal/mol) = 20.38 |
|
|
! Library reaction: Unclassified
O2(2)+HCO(16)(+M)=O(7)+CHO2(121)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ 4.922e+00 -3.166e-02 -2.145e-02 -1.137e-02 /
CHEB/ 6.767e+00 3.892e-02 2.619e-02 1.372e-02 /
CHEB/ 1.115e-01 -6.966e-03 -4.466e-03 -2.133e-03 /
CHEB/ 2.019e-02 -1.087e-03 -8.267e-04 -5.217e-04 /
CHEB/ -8.007e-03 -8.809e-05 -6.401e-05 -3.829e-05 /
CHEB/ -8.853e-03 3.895e-06 4.087e-06 3.539e-06 /
|
| 234. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +2.5 | +3.1 | +3.0 | +2.7 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +2.5 | +3.1 | +3.0 | +2.7 |
|---|
Chebyshev(coeffs=[[8.188,-0.007862,-0.005373,-0.002893],[1.003,0.00787,0.005329,0.002825],[-0.4776,5.695e-05,9.838e-05,0.0001074],[-0.1576,-0.0004778,-0.0003428,-0.0001994],[-0.06991,-0.0001604,-0.0001099,-5.95e-05],[-0.0224,0.0001682,0.0001139,6.042e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = -11.58
S298 (cal/mol*K) = -3.01
G298 (kcal/mol) = -10.68 |
|
|
! Library reaction: Unclassified
O(7)+CH2O(19)(+M)=H(6)+CHO2(121)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ 8.188e+00 -7.862e-03 -5.373e-03 -2.893e-03 /
CHEB/ 1.003e+00 7.870e-03 5.329e-03 2.825e-03 /
CHEB/ -4.776e-01 5.695e-05 9.838e-05 1.074e-04 /
CHEB/ -1.576e-01 -4.778e-04 -3.428e-04 -1.994e-04 /
CHEB/ -6.991e-02 -1.604e-04 -1.099e-04 -5.950e-05 /
CHEB/ -2.240e-02 1.682e-04 1.139e-04 6.042e-05 /
|
| 235. |
+ (17).png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +7.6 | +7.7 | +7.8 | +7.8 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +7.6 | +7.7 | +7.8 | +7.8 |
|---|
Chebyshev(coeffs=[[13.59,-0.002184,-0.001519,-0.0008418],[0.27,0.001271,0.0008833,0.0004891],[-0.01962,0.0001402,9.772e-05,5.436e-05],[0.02276,1.578e-05,1.099e-05,6.113e-06],[-0.0001735,-1.07e-05,-7.426e-06,-4.103e-06],[-0.0004268,1.621e-05,1.127e-05,6.238e-06]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = -71.66
S298 (cal/mol*K) = -7.90
G298 (kcal/mol) = -69.31 |
|
|
! Library reaction: Unclassified
O2(2)+CH2(T)(17)(+M)=H(6)+CHO2(121)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ 1.359e+01 -2.184e-03 -1.519e-03 -8.418e-04 /
CHEB/ 2.700e-01 1.271e-03 8.833e-04 4.891e-04 /
CHEB/ -1.962e-02 1.402e-04 9.772e-05 5.436e-05 /
CHEB/ 2.276e-02 1.578e-05 1.099e-05 6.113e-06 /
CHEB/ -1.735e-04 -1.070e-05 -7.426e-06 -4.103e-06 /
CHEB/ -4.268e-04 1.621e-05 1.127e-05 6.238e-06 /
|
| 236. |
+ .png) |
⇔ |
.png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +0.4 | +0.9 | +1.4 | +1.8 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +1.3 | +1.9 | +2.4 | +2.8 |
|---|
Chebyshev(coeffs=[[6.741,1.807,-0.1176,-0.05087],[0.6867,0.2502,0.1497,0.06211],[0.467,-0.04567,-0.02326,-0.005777],[0.1259,-0.02254,-0.01606,-0.009035],[-0.006794,0.001395,0.001057,0.0006021],[0.001091,0.009779,0.006062,0.002725]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = -23.63
S298 (cal/mol*K) = -35.40
G298 (kcal/mol) = -13.08 |
|
|
! Library reaction: Unclassified
H(6)+CHO2(121)(+M)=C1OO1(207)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ 6.741e+00 1.807e+00 -1.176e-01 -5.087e-02 /
CHEB/ 6.867e-01 2.502e-01 1.497e-01 6.211e-02 /
CHEB/ 4.670e-01 -4.567e-02 -2.326e-02 -5.777e-03 /
CHEB/ 1.259e-01 -2.254e-02 -1.606e-02 -9.035e-03 /
CHEB/ -6.794e-03 1.395e-03 1.057e-03 6.021e-04 /
CHEB/ 1.091e-03 9.779e-03 6.062e-03 2.725e-03 /
|
| 237. |
+ .png) |
⇔ |
.png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +1.0 | +2.0 | +2.5 | +2.6 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +1.9 | +3.0 | +3.5 | +3.6 |
|---|
Chebyshev(coeffs=[[7.359,1.819,-0.1101,-0.04758],[1.125,0.2411,0.1446,0.0602],[0.2843,-0.05331,-0.02851,-0.008589],[-0.03416,-0.01961,-0.01413,-0.008068],[-0.06978,0.005616,0.003814,0.00197],[-0.03233,0.008757,0.005351,0.002328]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = -8.77
S298 (cal/mol*K) = -24.58
G298 (kcal/mol) = -1.45 |
|
|
! Library reaction: Unclassified
H(6)+CHO2(121)(+M)=CH2O2(59)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ 7.359e+00 1.819e+00 -1.101e-01 -4.758e-02 /
CHEB/ 1.125e+00 2.411e-01 1.446e-01 6.020e-02 /
CHEB/ 2.843e-01 -5.331e-02 -2.851e-02 -8.589e-03 /
CHEB/ -3.416e-02 -1.961e-02 -1.413e-02 -8.068e-03 /
CHEB/ -6.978e-02 5.616e-03 3.814e-03 1.970e-03 /
CHEB/ -3.233e-02 8.757e-03 5.351e-03 2.328e-03 /
|
| 238. |
+ .png) |
⇔ |
.png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +0.5 | +0.9 | +1.1 | +1.3 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +1.5 | +1.9 | +2.1 | +2.3 |
|---|
Chebyshev(coeffs=[[6.632,2,-1.865e-05,-1.036e-05],[0.5724,-7.686e-06,-5.35e-06,-2.97e-06],[0.1225,-1.825e-06,-1.27e-06,-7.054e-07],[0.01596,6.311e-07,4.393e-07,2.439e-07],[0.001197,6.172e-07,4.296e-07,2.385e-07],[-0.002626,4.641e-07,3.23e-07,1.794e-07]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = -99.88
S298 (cal/mol*K) = -31.74
G298 (kcal/mol) = -90.42 |
|
|
! Library reaction: Unclassified
O(7)+HCO(16)(+M)=CHO2(121)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ 6.632e+00 2.000e+00 -1.865e-05 -1.036e-05 /
CHEB/ 5.724e-01 -7.686e-06 -5.350e-06 -2.970e-06 /
CHEB/ 1.225e-01 -1.825e-06 -1.270e-06 -7.054e-07 /
CHEB/ 1.596e-02 6.311e-07 4.393e-07 2.439e-07 /
CHEB/ 1.197e-03 6.172e-07 4.296e-07 2.385e-07 /
CHEB/ -2.626e-03 4.641e-07 3.230e-07 1.794e-07 /
|
| 239. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.8 | +6.2 | +6.5 | +6.7 |
|---|
Arrhenius(A=(4.0335e+07,'cm^3/(mol*s)'), n=1.538, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -96.20
S298 (cal/mol*K) = -4.73
G298 (kcal/mol) = -94.79 |
|
|
! Library reaction: Unclassified
CH2O2(59)+CH3(18)=CHO2(121)+CH4(1) 4.033500e+07 1.538 0.000
|
| 240. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.3 | +7.3 | +7.3 | +7.3 |
|---|
Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -109.99
S298 (cal/mol*K) = -1.71
G298 (kcal/mol) = -109.48 |
|
|
! Library reaction: Unclassified
OH(8)+CH2O2(59)=H2O(3)+CHO2(121) 2.000000e+13 0.000 0.000
|
| 241. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.8 | +6.2 | +6.5 | +6.7 |
|---|
Arrhenius(A=(4.0335e+07,'cm^3/(mol*s)'), n=1.538, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -101.83
S298 (cal/mol*K) = -3.11
G298 (kcal/mol) = -100.90 |
|
|
! Library reaction: Unclassified
CH2(T)(17)+CH2O2(59)=CHO2(121)+CH3(18) 4.033500e+07 1.538 0.000
|
| 242. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.5 | +5.8 | +5.9 | +5.9 |
|---|
Arrhenius(A=(1.2e+12,'cm^3/(mol*s)'), n=-0, Ea=(1.243,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -40.39
S298 (cal/mol*K) = 2.89
G298 (kcal/mol) = -41.25 |
|
|
! Library reaction: Unclassified
O2(2)+CH2O2(59)=HO2(12)+CHO2(121) 1.200000e+12 -0.000 1.243
|
| 243. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.8 | +7.8 | +7.8 | +7.8 |
|---|
Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -94.03
S298 (cal/mol*K) = 2.63
G298 (kcal/mol) = -94.82 |
|
|
! Library reaction: Unclassified
O(7)+CH2O2(59)=OH(8)+CHO2(121) 6.000000e+13 0.000 0.000
|
| 244. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.6 | +7.6 | +7.6 | +7.6 |
|---|
Arrhenius(A=(3.62e+13,'cm^3/(mol*s)'), n=-0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -95.43
S298 (cal/mol*K) = 0.97
G298 (kcal/mol) = -95.72 |
|
|
! Library reaction: Unclassified
H(6)+CH2O2(59)=H2(9)+CHO2(121) 3.620000e+13 -0.000 0.000
|
| 245. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.1 | +6.3 | +6.4 | +6.4 |
|---|
Arrhenius(A=(5.2448e+10,'cm^3/(mol*s)'), n=0.521, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -79.53
S298 (cal/mol*K) = -4.16
G298 (kcal/mol) = -78.29 |
|
|
! Library reaction: Unclassified
HCO(16)+CH2O2(59)=CHO2(121)+CH2O(19) 5.244800e+10 0.521 0.000
|
| 246. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.1 | +6.3 | +6.4 | +6.4 |
|---|
Arrhenius(A=(5.11704e+10,'cm^3/(mol*s)'), n=0.526, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -101.67
S298 (cal/mol*K) = -6.27
G298 (kcal/mol) = -99.80 |
|
|
! Library reaction: Unclassified
CH2O2(59)+C2H3(28)=CHO2(121)+C2H4(29) 5.117040e+10 0.526 0.000
|
| 247. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.1 | +6.3 | +6.4 | +6.4 |
|---|
Arrhenius(A=(5.11704e+10,'cm^3/(mol*s)'), n=0.526, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -91.98
S298 (cal/mol*K) = -6.13
G298 (kcal/mol) = -90.15 |
|
|
! Library reaction: Unclassified
CH2O2(59)+C2H5(31)=CHO2(121)+C2H6(30) 5.117040e+10 0.526 0.000
|
| 248. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.1 | +6.3 | +6.4 | +6.4 |
|---|
Arrhenius(A=(5.52088e+10,'cm^3/(mol*s)'), n=0.516, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -124.56
S298 (cal/mol*K) = -5.80
G298 (kcal/mol) = -122.83 |
|
|
! Library reaction: Unclassified
CH2O2(59)+C2H(21)=CHO2(121)+C2H2(22) 5.520880e+10 0.516 0.000
|
| 255. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.8 | +6.5 | +6.8 | +7.0 |
|---|
Arrhenius(A=(2.781e+08,'cm^3/(mol*s)'), n=1.43, Ea=(1.2,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -184.35
S298 (cal/mol*K) = -14.26
G298 (kcal/mol) = -180.10 |
|
|
! Library reaction: Unclassified
O2(2)+CH(5)=H(6)+CO2(15) 2.781000e+08 1.430 1.200
|
| 258. |
+ (17).png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.8 | +6.0 | +6.1 | +6.2 |
|---|
Arrhenius(A=(1.836e+12,'cm^3/(mol*s)'), n=0, Ea=(1,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -187.61
S298 (cal/mol*K) = -13.33
G298 (kcal/mol) = -183.64 |
|
|
! Library reaction: Unclassified
O2(2)+CH2(T)(17)=H2(9)+CO2(15) 1.836000e+12 0.000 1.000
|
| 261. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +2.0 | +4.4 | +5.2 | +5.6 |
|---|
Arrhenius(A=(6e+12,'cm^3/(mol*s)'), n=0, Ea=(11,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -37.70
S298 (cal/mol*K) = -5.73
G298 (kcal/mol) = -35.99 |
|
|
! Library reaction: Unclassified
CO(14)+CH3O(26)=CO2(15)+CH3(18) 6.000000e+12 0.000 11.000
|
| 262. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +0.9 | +2.6 | +3.4 | +3.8 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +0.8 | +2.6 | +3.4 | +3.8 |
|---|
Chebyshev(coeffs=[[7.269,-0.1305,-0.07842,-0.03289],[2.49,0.1667,0.09728,0.03798],[0.267,-0.03054,-0.01378,-0.001428],[0.0737,-0.008881,-0.006945,-0.00436],[0.0114,0.0006169,3.426e-05,-0.0003611],[-0.003908,0.0009314,0.0006755,0.0003931]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = -95.30
S298 (cal/mol*K) = -7.57
G298 (kcal/mol) = -93.04 |
|
|
! Library reaction: Unclassified
O2(2)+HCO(16)(+M)=OH(8)+CO2(15)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ 7.269e+00 -1.305e-01 -7.842e-02 -3.289e-02 /
CHEB/ 2.490e+00 1.667e-01 9.728e-02 3.798e-02 /
CHEB/ 2.670e-01 -3.054e-02 -1.378e-02 -1.428e-03 /
CHEB/ 7.370e-02 -8.881e-03 -6.945e-03 -4.360e-03 /
CHEB/ 1.140e-02 6.169e-04 3.426e-05 -3.611e-04 /
CHEB/ -3.908e-03 9.314e-04 6.755e-04 3.931e-04 /
|
| 263. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.8 | +5.8 | +5.8 | +5.8 |
|---|
Arrhenius(A=(6e+11,'cm^3/(mol*s)'), n=-0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -60.91
S298 (cal/mol*K) = -3.52
G298 (kcal/mol) = -59.86 |
|
|
! Library reaction: Unclassified
O2(2)+CHO2(121)=HO2(12)+CO2(15) 6.000000e+11 -0.000 0.000
|
| 264. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.5 | +5.9 | +6.2 | +6.4 |
|---|
Arrhenius(A=(2.01675e+07,'cm^3/(mol*s)'), n=1.538, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -116.72
S298 (cal/mol*K) = -11.14
G298 (kcal/mol) = -113.40 |
|
|
! Library reaction: Unclassified
CHO2(121)+CH3(18)=CO2(15)+CH4(1) 2.016750e+07 1.538 0.000
|
| 265. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.6 | +5.8 | +5.9 | +6.0 |
|---|
Arrhenius(A=(1.08774e+10,'cm^3/(mol*s)'), n=0.59, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -99.26
S298 (cal/mol*K) = -7.95
G298 (kcal/mol) = -96.89 |
|
|
! Library reaction: Unclassified
HO2(12)+CHO2(121)=H2O2(13)+CO2(15) 1.087740e+10 0.590 0.000
|
| 266. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.0 | +7.0 | +7.0 | +7.0 |
|---|
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -130.51
S298 (cal/mol*K) = -8.13
G298 (kcal/mol) = -128.08 |
|
|
! Library reaction: Unclassified
OH(8)+CHO2(121)=H2O(3)+CO2(15) 1.000000e+13 0.000 0.000
|
| 267. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.3 | +7.3 | +7.3 | +7.3 |
|---|
Arrhenius(A=(1.81e+13,'cm^3/(mol*s)'), n=-0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -115.95
S298 (cal/mol*K) = -5.44
G298 (kcal/mol) = -114.33 |
|
|
! Library reaction: Unclassified
H(6)+CHO2(121)=H2(9)+CO2(15) 1.810000e+13 -0.000 0.000
|
| 268. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.5 | +7.5 | +7.5 | +7.5 |
|---|
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -114.55
S298 (cal/mol*K) = -3.79
G298 (kcal/mol) = -113.42 |
|
|
! Library reaction: Unclassified
O(7)+CHO2(121)=OH(8)+CO2(15) 3.000000e+13 0.000 0.000
|
| 269. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.7 | +5.8 | +5.9 | +6.0 |
|---|
Arrhenius(A=(9.661e+09,'cm^3/(mol*s)'), n=0.617, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -100.05
S298 (cal/mol*K) = -10.57
G298 (kcal/mol) = -96.90 |
|
|
! Library reaction: Unclassified
HCO(16)+CHO2(121)=CO2(15)+CH2O(19) 9.661000e+09 0.617 0.000
|
| 270. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.7 | +5.8 | +5.9 | +6.0 |
|---|
Arrhenius(A=(9.661e+09,'cm^3/(mol*s)'), n=0.617, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -122.18
S298 (cal/mol*K) = -12.68
G298 (kcal/mol) = -118.40 |
|
|
! Library reaction: Unclassified
CHO2(121)+C2H3(28)=CO2(15)+C2H4(29) 9.661000e+09 0.617 0.000
|
| 271. |
.png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +8.8 | +9.3 | +9.3 | +9.3 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +9.3 | +10.0 | +10.2 | +10.2 |
|---|
Chebyshev(coeffs=[[8.673,1.168,-0.1556,-0.007434],[0.6472,0.6706,0.0659,-0.01568],[-0.04659,0.09281,0.04334,0.006613],[-0.04148,0.001157,0.008827,0.003615],[-0.01686,-0.006983,0.001033,0.0009609],[-0.006475,-0.003398,-0.0003111,0.0002554]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = -11.74
S298 (cal/mol*K) = 18.17
G298 (kcal/mol) = -17.16 |
|
|
! Library reaction: Unclassified
CHO2(121)(+M)=H(6)+CO2(15)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ 8.673e+00 1.168e+00 -1.556e-01 -7.434e-03 /
CHEB/ 6.472e-01 6.706e-01 6.590e-02 -1.568e-02 /
CHEB/ -4.659e-02 9.281e-02 4.334e-02 6.613e-03 /
CHEB/ -4.148e-02 1.157e-03 8.827e-03 3.615e-03 /
CHEB/ -1.686e-02 -6.983e-03 1.033e-03 9.609e-04 /
CHEB/ -6.475e-03 -3.398e-03 -3.111e-04 2.554e-04 /
|
| 272. |
+ (17).png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.5 | +5.9 | +6.2 | +6.4 |
|---|
Arrhenius(A=(2.01675e+07,'cm^3/(mol*s)'), n=1.538, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -122.34
S298 (cal/mol*K) = -9.53
G298 (kcal/mol) = -119.50 |
|
|
! Library reaction: Unclassified
CHO2(121)+CH2(T)(17)=CO2(15)+CH3(18) 2.016750e+07 1.538 0.000
|
| 273. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.7 | +5.8 | +5.9 | +6.0 |
|---|
Arrhenius(A=(9.661e+09,'cm^3/(mol*s)'), n=0.617, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -112.49
S298 (cal/mol*K) = -12.54
G298 (kcal/mol) = -108.76 |
|
|
! Library reaction: Unclassified
CHO2(121)+C2H5(31)=CO2(15)+C2H6(30) 9.661000e+09 0.617 0.000
|
| 274. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.7 | +5.8 | +5.9 | +6.0 |
|---|
Arrhenius(A=(9.661e+09,'cm^3/(mol*s)'), n=0.617, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -145.07
S298 (cal/mol*K) = -12.21
G298 (kcal/mol) = -141.43 |
|
|
! Library reaction: Unclassified
CHO2(121)+C2H(21)=CO2(15)+C2H2(22) 9.661000e+09 0.617 0.000
|
| 275. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -46.4 | -22.0 | -13.8 | -9.8 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -46.4 | -22.0 | -13.8 | -9.8 |
|---|
Chebyshev(coeffs=[[-37.11,-0.0007618,-0.0005299,-0.0002939],[35.78,-0.0004859,-0.0003378,-0.0001871],[0.01873,-1.372e-05,-9.437e-06,-5.136e-06],[-0.005741,8.009e-05,5.57e-05,3.088e-05],[-0.002531,5.204e-05,3.615e-05,2e-05],[-0.003803,1.714e-05,1.189e-05,6.559e-06]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 106.96
S298 (cal/mol*K) = 7.01
G298 (kcal/mol) = 104.87 |
|
|
! Library reaction: Unclassified
CO2(15)+CH2O(19)(+M)=CO(14)+CH2O2(59)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -3.711e+01 -7.618e-04 -5.299e-04 -2.939e-04 /
CHEB/ 3.578e+01 -4.859e-04 -3.378e-04 -1.871e-04 /
CHEB/ 1.873e-02 -1.372e-05 -9.437e-06 -5.136e-06 /
CHEB/ -5.741e-03 8.009e-05 5.570e-05 3.088e-05 /
CHEB/ -2.531e-03 5.204e-05 3.615e-05 2.000e-05 /
CHEB/ -3.803e-03 1.714e-05 1.189e-05 6.559e-06 /
|
| 280. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.0 | +7.2 | +7.3 | +7.3 |
|---|
Arrhenius(A=(2.95e+13,'cm^3/(mol*s)'), n=0, Ea=(1.113,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -53.83
S298 (cal/mol*K) = -2.54
G298 (kcal/mol) = -53.08 |
|
|
! Library reaction: Unclassified
O(7)+HCCO(20)=CO2(15)+CH(5) 2.950000e+13 0.000 1.113
|
| 286. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.6 | +7.2 | +7.4 | +7.5 |
|---|
Arrhenius(A=(6.02e+13,'cm^3/(mol*s)'), n=-0, Ea=(2.665,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -45.28
S298 (cal/mol*K) = 0.34
G298 (kcal/mol) = -45.38 |
|
|
! Library reaction: Unclassified
C(4)+C2H3(28)=CH(5)+C2H2(22) 6.020000e+13 -0.000 2.665
|
| 287. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.0 | +6.0 | +6.0 | +6.0 |
|---|
Arrhenius(A=(9.06e+11,'cm^3/(mol*s)'), n=-0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -41.37
S298 (cal/mol*K) = -4.41
G298 (kcal/mol) = -40.06 |
|
|
! Library reaction: Unclassified
CH2(S)(24)+C2H(21)=CH(5)+C2H2(22) 9.060000e+11 -0.000 0.000
|
| 288. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.5 | +5.9 | +6.2 | +6.4 |
|---|
Arrhenius(A=(2.01675e+07,'cm^3/(mol*s)'), n=1.538, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -92.78
S298 (cal/mol*K) = -1.09
G298 (kcal/mol) = -92.46 |
|
|
! Library reaction: Unclassified
C(4)+CHO2(121)=CO2(15)+CH(5) 2.016750e+07 1.538 0.000
|
| 289. |
+ .png) |
⇔ |
+ (24).png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.5 | +5.9 | +6.2 | +6.4 |
|---|
Arrhenius(A=(2.01675e+07,'cm^3/(mol*s)'), n=1.538, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -103.70
S298 (cal/mol*K) = -7.80
G298 (kcal/mol) = -101.38 |
|
|
! Library reaction: Unclassified
CH(5)+CHO2(121)=CO2(15)+CH2(S)(24) 2.016750e+07 1.538 0.000
|
| 290. |
.png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -55.0 | -21.9 | -11.0 | -5.6 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -54.0 | -20.9 | -10.0 | -4.6 |
|---|
Chebyshev(coeffs=[[-50.74,1.974,-0.01804,-0.009734],[48.58,0.02258,0.01535,0.008182],[-0.1695,0.001858,0.001341,0.0007882],[-0.09207,-0.0001203,-7.064e-05,-2.723e-05],[-0.0423,-0.0001685,-0.0001155,-6.252e-05],[-0.01886,-8.864e-05,-6.168e-05,-3.423e-05]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 152.72
S298 (cal/mol*K) = 30.58
G298 (kcal/mol) = 143.61 |
|
|
! Library reaction: Unclassified
HCCO(20)(+M)=O(7)+C2H(21)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -5.074e+01 1.974e+00 -1.804e-02 -9.734e-03 /
CHEB/ 4.858e+01 2.258e-02 1.535e-02 8.182e-03 /
CHEB/ -1.695e-01 1.858e-03 1.341e-03 7.882e-04 /
CHEB/ -9.207e-02 -1.203e-04 -7.064e-05 -2.723e-05 /
CHEB/ -4.230e-02 -1.685e-04 -1.155e-04 -6.252e-05 /
CHEB/ -1.886e-02 -8.864e-05 -6.168e-05 -3.423e-05 /
|
| 298. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.0 | +5.3 | +5.4 | +5.4 |
|---|
Arrhenius(A=(3.61e+11,'cm^3/(mol*s)'), n=0, Ea=(1.351,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -27.74
S298 (cal/mol*K) = 8.62
G298 (kcal/mol) = -30.31 |
|
|
! Library reaction: Unclassified
O(7)+CH2CO(27)=HCO(16)+HCO(16) 3.610000e+11 0.000 1.351
|
| 299. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.0 | +5.3 | +5.4 | +5.4 |
|---|
Arrhenius(A=(3.61e+11,'cm^3/(mol*s)'), n=0, Ea=(1.351,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -100.36
S298 (cal/mol*K) = 0.90
G298 (kcal/mol) = -100.63 |
|
|
! Library reaction: Unclassified
O(7)+CH2CO(27)=CO(14)+CH2O(19) 3.610000e+11 0.000 1.351
|
| 301. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.3 | +6.1 | +6.0 | +5.9 |
|---|
Arrhenius(A=(6.8e+11,'cm^3/(mol*s)'), n=0, Ea=(-1.013,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -56.24
S298 (cal/mol*K) = -6.59
G298 (kcal/mol) = -54.28 |
|
|
! Library reaction: Unclassified
OH(8)+CH2CO(27)=CO2(15)+CH3(18) 6.800000e+11 0.000 -1.013
|
| 302. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +8.2 | +8.2 | +8.2 | +8.2 |
|---|
Arrhenius(A=(1.45e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -86.21
S298 (cal/mol*K) = -0.79
G298 (kcal/mol) = -85.98 |
|
|
! Library reaction: Unclassified
CH(5)+CH2CO(27)=CO(14)+C2H3(28) 1.450000e+14 0.000 0.000
|
| 304. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -0.1 | +2.9 | +4.0 | +4.7 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -0.1 | +2.9 | +4.0 | +4.7 |
|---|
Chebyshev(coeffs=[[6.476,-0.006747,-0.004673,-0.002573],[4.348,0.007101,0.004908,0.002693],[0.208,-0.001783,-0.001227,-0.0006677],[0.09774,-0.0003905,-0.0002733,-0.0001531],[0.04109,0.0003282,0.0002267,0.0001242],[0.01556,5.412e-05,3.822e-05,2.171e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = -21.15
S298 (cal/mol*K) = -1.19
G298 (kcal/mol) = -20.80 |
|
|
! Library reaction: Unclassified
CH3(18)+CH2CO(27)(+M)=CO(14)+C2H5(31)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ 6.476e+00 -6.747e-03 -4.673e-03 -2.573e-03 /
CHEB/ 4.348e+00 7.101e-03 4.908e-03 2.693e-03 /
CHEB/ 2.080e-01 -1.783e-03 -1.227e-03 -6.677e-04 /
CHEB/ 9.774e-02 -3.905e-04 -2.733e-04 -1.531e-04 /
CHEB/ 4.109e-02 3.282e-04 2.267e-04 1.242e-04 /
CHEB/ 1.556e-02 5.412e-05 3.822e-05 2.171e-05 /
|
| 305. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +0.7 | +1.7 | +2.3 | +2.7 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +0.7 | +1.7 | +2.3 | +2.7 |
|---|
Chebyshev(coeffs=[[7.074,-0.08662,-0.05448,-0.02514],[1.441,0.1051,0.06474,0.02855],[0.343,-0.01835,-0.009851,-0.002947],[0.0868,-0.006103,-0.00428,-0.002378],[0.02748,0.001961,0.001088,0.0003576],[0.009906,0.001372,0.000942,0.0005084]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = -73.63
S298 (cal/mol*K) = -0.82
G298 (kcal/mol) = -73.39 |
|
|
! Library reaction: Unclassified
O2(2)+C2H3(28)(+M)=OH(8)+CH2CO(27)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ 7.074e+00 -8.662e-02 -5.448e-02 -2.514e-02 /
CHEB/ 1.441e+00 1.051e-01 6.474e-02 2.855e-02 /
CHEB/ 3.430e-01 -1.835e-02 -9.851e-03 -2.947e-03 /
CHEB/ 8.680e-02 -6.103e-03 -4.280e-03 -2.378e-03 /
CHEB/ 2.748e-02 1.961e-03 1.088e-03 3.576e-04 /
CHEB/ 9.906e-03 1.372e-03 9.420e-04 5.084e-04 /
|
| 306. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +1.6 | +3.9 | +5.3 | +6.2 |
|---|
Arrhenius(A=(1.37034e-13,'cm^3/(mol*s)'), n=7.596, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -1.35
S298 (cal/mol*K) = 3.09
G298 (kcal/mol) = -2.27 |
|
|
! Library reaction: Unclassified
CH4(1)+HCCO(20)=CH3(18)+CH2CO(27) 1.370340e-13 7.596 0.000
|
| 307. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +1.9 | +3.9 | +5.0 | +5.9 |
|---|
Arrhenius(A=(1.26356e-09,'cm^3/(mol*s)'), n=6.304, Ea=(0.557,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -4.27
S298 (cal/mol*K) = -1.47
G298 (kcal/mol) = -3.83 |
|
|
! Library reaction: Unclassified
CH2(T)(17)+CH2CO(27)=CH3(18)+HCCO(20) 1.263562e-09 6.304 0.557
|
| 308. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -1.2 | +2.8 | +4.3 | +5.1 |
|---|
Arrhenius(A=(272522,'cm^3/(mol*s)'), n=2.227, Ea=(15.27,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -4.11
S298 (cal/mol*K) = -4.63
G298 (kcal/mol) = -2.73 |
|
|
! Library reaction: Unclassified
CH2CO(27)+C2H3(28)=HCCO(20)+C2H4(29) 2.725220e+05 2.227 15.270
|
| 309. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +1.5 | +3.9 | +5.1 | +5.9 |
|---|
Arrhenius(A=(0.00167606,'cm^3/(mol*s)'), n=4.593, Ea=(4.863,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -5.58
S298 (cal/mol*K) = 4.49
G298 (kcal/mol) = -6.91 |
|
|
! Library reaction: Unclassified
HCCO(20)+C2H6(30)=CH2CO(27)+C2H5(31) 1.676058e-03 4.593 4.863
|
| 310. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.3 | +5.6 | +5.8 | +5.9 |
|---|
Arrhenius(A=(4.93122e+08,'cm^3/(mol*s)'), n=0.967, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -27.00
S298 (cal/mol*K) = -4.16
G298 (kcal/mol) = -25.76 |
|
|
! Library reaction: Unclassified
C2H(21)+CH2CO(27)=HCCO(20)+C2H2(22) 4.931220e+08 0.967 0.000
|
| 311. |
+ .png) |
⇔ |
.png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +6.5 | +6.6 | +6.6 | +6.4 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +7.1 | +7.1 | +7.2 | +7.1 |
|---|
Chebyshev(coeffs=[[12.48,1.33,-0.2975,-0.0547],[-0.5192,-0.01336,-0.004885,0.0003861],[0.2068,0.1365,0.04601,-0.003277],[-0.03113,0.1254,0.05571,0.007675],[-0.1277,0.03435,0.02546,0.012],[-0.06578,-0.024,-0.004874,0.005064]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = -106.33
S298 (cal/mol*K) = -26.22
G298 (kcal/mol) = -98.52 |
|
|
! Library reaction: Unclassified
H(6)+HCCO(20)(+M)=CH2CO(27)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ 1.248e+01 1.330e+00 -2.975e-01 -5.470e-02 /
CHEB/ -5.192e-01 -1.336e-02 -4.885e-03 3.861e-04 /
CHEB/ 2.068e-01 1.365e-01 4.601e-02 -3.277e-03 /
CHEB/ -3.113e-02 1.254e-01 5.571e-02 7.675e-03 /
CHEB/ -1.277e-01 3.435e-02 2.546e-02 1.200e-02 /
CHEB/ -6.578e-02 -2.400e-02 -4.874e-03 5.064e-03 /
|
| 312. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +3.1 | +4.4 | +5.1 | +5.5 |
|---|
Arrhenius(A=(3.1903,'cm^3/(mol*s)'), n=3.389, Ea=(1.324,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -18.02
S298 (cal/mol*K) = 2.52
G298 (kcal/mol) = -18.78 |
|
|
! Library reaction: Unclassified
CH2O(19)+HCCO(20)=HCO(16)+CH2CO(27) 3.190300e+00 3.389 1.324
|
| 313. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.1 | +6.3 | +5.9 | +5.6 |
|---|
Arrhenius(A=(8.53062e+19,'cm^3/(mol*s)'), n=-2.536, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -57.16
S298 (cal/mol*K) = -4.53
G298 (kcal/mol) = -55.81 |
|
|
! Library reaction: Unclassified
HO2(12)+HCCO(20)=O2(2)+CH2CO(27) 8.530620e+19 -2.536 0.000
|
| 314. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.9 | +7.9 | +7.9 | +7.9 |
|---|
Arrhenius(A=(7.23e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -85.33
S298 (cal/mol*K) = -2.50
G298 (kcal/mol) = -84.59 |
|
|
! Library reaction: Unclassified
CH3O(26)+HCCO(20)=CH2O(19)+CH2CO(27) 7.230000e+13 0.000 0.000
|
| 315. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.8 | +6.6 | +6.4 | +6.3 |
|---|
Arrhenius(A=(4.56e+14,'cm^3/(mol*s)'), n=-0.7, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -70.29
S298 (cal/mol*K) = -4.45
G298 (kcal/mol) = -68.96 |
|
|
! Library reaction: Unclassified
HCCO(20)+C2H5(31)=CH2CO(27)+C2H4(29) 4.560000e+14 -0.700 0.000
|
| 316. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.1 | +6.2 | +6.2 | +6.2 |
|---|
Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=-0, Ea=(0.482,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -90.64
S298 (cal/mol*K) = -5.20
G298 (kcal/mol) = -89.10 |
|
|
! Library reaction: Unclassified
HCO(16)+HCCO(20)=CO(14)+CH2CO(27) 2.000000e+12 -0.000 0.482
|
| 317. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.6 | +6.5 | +6.5 | +6.4 |
|---|
Arrhenius(A=(2.76872e+13,'cm^3/(mol*s)'), n=-0.304, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -70.57
S298 (cal/mol*K) = -6.62
G298 (kcal/mol) = -68.59 |
|
|
! Library reaction: Unclassified
HCCO(20)+C2H3(28)=C2H2(22)+CH2CO(27) 2.768720e+13 -0.304 0.000
|
| 318. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.7 | +5.8 | +5.9 | +6.0 |
|---|
Arrhenius(A=(9.661e+09,'cm^3/(mol*s)'), n=0.617, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -118.07
S298 (cal/mol*K) = -8.05
G298 (kcal/mol) = -115.67 |
|
|
! Library reaction: Unclassified
CHO2(121)+HCCO(20)=CO2(15)+CH2CO(27) 9.661000e+09 0.617 0.000
|
| 319. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -39.1 | -17.4 | -9.7 | -5.7 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -39.1 | -17.4 | -9.7 | -5.7 |
|---|
Chebyshev(coeffs=[[-29.74,-0.01191,-0.007767,-0.003851],[31.72,0.01674,0.01081,0.005259],[0.5523,-0.006822,-0.004312,-0.002009],[0.2054,0.001427,0.0008556,0.0003546],[0.06758,6.497e-05,7.069e-05,6.08e-05],[0.02248,-5.948e-05,-4.513e-05,-2.802e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 85.33
S298 (cal/mol*K) = 2.50
G298 (kcal/mol) = 84.59 |
|
|
! Library reaction: Unclassified
CH2O(19)+CH2CO(27)(+M)=CH3O(26)+HCCO(20)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -2.974e+01 -1.191e-02 -7.767e-03 -3.851e-03 /
CHEB/ 3.172e+01 1.674e-02 1.081e-02 5.259e-03 /
CHEB/ 5.523e-01 -6.822e-03 -4.312e-03 -2.009e-03 /
CHEB/ 2.054e-01 1.427e-03 8.556e-04 3.546e-04 /
CHEB/ 6.758e-02 6.497e-05 7.069e-05 6.080e-05 /
CHEB/ 2.248e-02 -5.948e-05 -4.513e-05 -2.802e-05 /
|
| 320. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -72.7 | -33.8 | -20.6 | -13.9 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -72.7 | -33.8 | -20.6 | -13.9 |
|---|
Chebyshev(coeffs=[[-61.28,-0.001091,-0.0007592,-0.0004212],[57.02,-0.0001748,-0.0001215,-6.735e-05],[0.2535,-5.792e-05,-4.029e-05,-2.235e-05],[0.1033,0.0002693,0.0001872,0.0001038],[0.04569,0.0001688,0.0001174,6.505e-05],[0.01965,5.016e-06,3.484e-06,1.927e-06]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 176.32
S298 (cal/mol*K) = 0.63
G298 (kcal/mol) = 176.13 |
|
|
! Library reaction: Unclassified
CH2O(19)+CH2CO(27)(+M)=CH3O2(36)+C2H(21)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -6.128e+01 -1.091e-03 -7.592e-04 -4.212e-04 /
CHEB/ 5.702e+01 -1.748e-04 -1.215e-04 -6.735e-05 /
CHEB/ 2.535e-01 -5.792e-05 -4.029e-05 -2.235e-05 /
CHEB/ 1.033e-01 2.693e-04 1.872e-04 1.038e-04 /
CHEB/ 4.569e-02 1.688e-04 1.174e-04 6.505e-05 /
CHEB/ 1.965e-02 5.016e-06 3.484e-06 1.927e-06 /
|
| 321. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -45.3 | -19.6 | -10.8 | -6.3 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -45.5 | -19.6 | -10.8 | -6.3 |
|---|
Chebyshev(coeffs=[[-36.06,-0.2797,-0.1385,-0.03547],[38.33,0.28,0.1359,0.03131],[0.04924,0.03205,0.01758,0.00695],[0.1319,-0.01026,-0.005325,-0.001187],[0.08176,-0.02131,-0.009018,-0.001279],[0.03946,-0.01071,-0.00486,-0.001113]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 118.07
S298 (cal/mol*K) = 8.05
G298 (kcal/mol) = 115.67 |
|
|
! Library reaction: Unclassified
CO2(15)+CH2CO(27)(+M)=CHO2(121)+HCCO(20)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -3.606e+01 -2.797e-01 -1.385e-01 -3.547e-02 /
CHEB/ 3.833e+01 2.800e-01 1.359e-01 3.131e-02 /
CHEB/ 4.924e-02 3.205e-02 1.758e-02 6.950e-03 /
CHEB/ 1.319e-01 -1.026e-02 -5.325e-03 -1.187e-03 /
CHEB/ 8.176e-02 -2.131e-02 -9.018e-03 -1.279e-03 /
CHEB/ 3.946e-02 -1.071e-02 -4.860e-03 -1.113e-03 /
|
| 322. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.9 | +6.2 | +6.3 | +6.4 |
|---|
Arrhenius(A=(7.88004e+09,'cm^3/(mol*s)'), n=0.754, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -18.81
S298 (cal/mol*K) = -0.10
G298 (kcal/mol) = -18.78 |
|
|
! Library reaction: Unclassified
H2O2(13)+HCCO(20)=HO2(12)+CH2CO(27) 7.880040e+09 0.754 0.000
|
| 323. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -25.1 | -8.9 | -3.9 | -1.6 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -26.1 | -9.5 | -4.2 | -1.7 |
|---|
Chebyshev(coeffs=[[-17.08,-1.362,-0.08613,0.006881],[23.15,0.9362,-0.05999,-0.01661],[-0.1394,0.3999,0.04476,-0.01942],[-0.1962,0.0504,0.05491,-0.0006125],[-0.08666,-0.05641,0.01899,0.009247],[-0.005278,-0.0412,-0.005453,0.005502]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 70.29
S298 (cal/mol*K) = 4.45
G298 (kcal/mol) = 68.96 |
|
|
! Library reaction: Unclassified
CH2CO(27)+C2H4(29)(+M)=HCCO(20)+C2H5(31)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -1.708e+01 -1.362e+00 -8.613e-02 6.881e-03 /
CHEB/ 2.315e+01 9.362e-01 -5.999e-02 -1.661e-02 /
CHEB/ -1.394e-01 3.999e-01 4.476e-02 -1.942e-02 /
CHEB/ -1.962e-01 5.040e-02 5.491e-02 -6.125e-04 /
CHEB/ -8.666e-02 -5.641e-02 1.899e-02 9.247e-03 /
CHEB/ -5.278e-03 -4.120e-02 -5.453e-03 5.502e-03 /
|
| 324. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -52.0 | -23.1 | -13.4 | -8.6 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -52.0 | -23.1 | -13.4 | -8.6 |
|---|
Chebyshev(coeffs=[[-42.14,-0.07379,-0.04816,-0.02387],[42.44,0.08618,0.05527,0.02647],[0.04402,-0.01204,-0.006674,-0.002191],[0.006146,-0.006517,-0.004604,-0.002606],[0.001439,-0.0007583,-0.0006335,-0.0004485],[0.003883,0.0006421,0.0004411,0.0002388]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 132.09
S298 (cal/mol*K) = 3.61
G298 (kcal/mol) = 131.01 |
|
|
! Library reaction: Unclassified
CH2CO(27)+C2H4(29)(+M)=C2H(21)+C2H5O(49)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -4.214e+01 -7.379e-02 -4.816e-02 -2.387e-02 /
CHEB/ 4.244e+01 8.618e-02 5.527e-02 2.647e-02 /
CHEB/ 4.402e-02 -1.204e-02 -6.674e-03 -2.191e-03 /
CHEB/ 6.146e-03 -6.517e-03 -4.604e-03 -2.606e-03 /
CHEB/ 1.439e-03 -7.583e-04 -6.335e-04 -4.485e-04 /
CHEB/ 3.883e-03 6.421e-04 4.411e-04 2.388e-04 /
|
| 325. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -15.3 | -5.9 | -2.4 | -0.4 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -15.3 | -5.9 | -2.4 | -0.4 |
|---|
Chebyshev(coeffs=[[-7.661,-0.003509,-0.002437,-0.001347],[13.71,0.0002859,0.0002014,0.0001141],[0.5145,-9.764e-05,-6.587e-05,-3.466e-05],[0.1739,-0.0005933,-0.0004102,-0.0002252],[0.06133,-0.0003972,-0.0002745,-0.0001507],[0.02069,-0.0001033,-7.107e-05,-3.867e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = -14.78
S298 (cal/mol*K) = -5.61
G298 (kcal/mol) = -13.11 |
|
|
! Library reaction: Unclassified
HO2(12)+CH2CO(27)(+M)=CO(14)+CH3O2(36)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -7.661e+00 -3.509e-03 -2.437e-03 -1.347e-03 /
CHEB/ 1.371e+01 2.859e-04 2.014e-04 1.141e-04 /
CHEB/ 5.145e-01 -9.764e-05 -6.587e-05 -3.466e-05 /
CHEB/ 1.739e-01 -5.933e-04 -4.102e-04 -2.252e-04 /
CHEB/ 6.133e-02 -3.972e-04 -2.745e-04 -1.507e-04 /
CHEB/ 2.069e-02 -1.033e-04 -7.107e-05 -3.867e-05 /
DUPLICATE
|
| 326. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -36.6 | -13.3 | -5.5 | -1.6 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -36.6 | -13.3 | -5.5 | -1.6 |
|---|
Chebyshev(coeffs=[[-27.44,-0.01001,-0.006928,-0.003813],[34.08,0.003489,0.002409,0.001319],[0.06449,0.00235,0.001622,0.0008886],[0.01855,0.000261,0.0001828,0.0001025],[-0.006411,1.311e-05,1.037e-05,6.892e-06],[-0.007328,4.21e-05,2.927e-05,1.622e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 104.10
S298 (cal/mol*K) = 9.09
G298 (kcal/mol) = 101.39 |
|
|
! Library reaction: Unclassified
CH2O(19)+C2H2(22)(+M)=CH2(T)(17)+C2H2O(171)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -2.744e+01 -1.001e-02 -6.928e-03 -3.813e-03 /
CHEB/ 3.408e+01 3.489e-03 2.409e-03 1.319e-03 /
CHEB/ 6.449e-02 2.350e-03 1.622e-03 8.886e-04 /
CHEB/ 1.855e-02 2.610e-04 1.828e-04 1.025e-04 /
CHEB/ -6.411e-03 1.311e-05 1.037e-05 6.892e-06 /
CHEB/ -7.328e-03 4.210e-05 2.927e-05 1.622e-05 /
|
| 327. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -31.2 | -13.6 | -7.8 | -4.9 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -31.2 | -13.6 | -7.8 | -4.9 |
|---|
Chebyshev(coeffs=[[-22.86,-0.02041,-0.01405,-0.007655],[25.74,0.01297,0.00886,0.004768],[-0.02453,0.0004677,0.0003481,0.0002138],[-0.01553,0.0002979,0.0002061,0.0001133],[-0.01678,0.0001522,0.0001057,5.84e-05],[-0.01138,8.06e-05,5.595e-05,3.093e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 52.19
S298 (cal/mol*K) = 10.85
G298 (kcal/mol) = 48.96 |
|
|
! Library reaction: Unclassified
CO2(15)+C2H2(22)(+M)=CO(14)+C2H2O(171)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -2.286e+01 -2.041e-02 -1.405e-02 -7.655e-03 /
CHEB/ 2.574e+01 1.297e-02 8.860e-03 4.768e-03 /
CHEB/ -2.453e-02 4.677e-04 3.481e-04 2.138e-04 /
CHEB/ -1.553e-02 2.979e-04 2.061e-04 1.133e-04 /
CHEB/ -1.678e-02 1.522e-04 1.057e-04 5.840e-05 /
CHEB/ -1.138e-02 8.060e-05 5.595e-05 3.093e-05 /
|
| 328. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.5 | +5.5 | +5.5 | +5.5 |
|---|
Arrhenius(A=(4.63468e+11,'cm^3/(mol*s)'), n=-0.049, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -49.25
S298 (cal/mol*K) = -5.76
G298 (kcal/mol) = -47.54 |
|
|
! Library reaction: Unclassified
CH3(18)+C2H2O(171)=CH4(1)+HCCO(20) 4.634680e+11 -0.049 0.000
|
| 329. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.2 | +6.3 | +6.7 | +6.9 |
|---|
Arrhenius(A=(7.10293e+14,'cm^3/(mol*s)'), n=-0.416, Ea=(5.748,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -63.04
S298 (cal/mol*K) = -2.74
G298 (kcal/mol) = -62.22 |
|
|
! Library reaction: Unclassified
OH(8)+C2H2O(171)=H2O(3)+HCCO(20) 7.102930e+14 -0.416 5.748
|
| 330. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.6 | +5.6 | +5.6 | +5.6 |
|---|
Arrhenius(A=(4.04827e+11,'cm^3/(mol*s)'), n=-0.015, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -54.88
S298 (cal/mol*K) = -4.14
G298 (kcal/mol) = -53.64 |
|
|
! Library reaction: Unclassified
CH2(T)(17)+C2H2O(171)=CH3(18)+HCCO(20) 4.048270e+11 -0.015 0.000
|
| 331. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.1 | +6.1 | +6.1 | +6.1 |
|---|
Arrhenius(A=(1.48466e+12,'cm^3/(mol*s)'), n=0, Ea=(0.237,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -48.48
S298 (cal/mol*K) = -0.05
G298 (kcal/mol) = -48.47 |
|
|
! Library reaction: Unclassified
H(6)+C2H2O(171)=H2(9)+HCCO(20) 1.484660e+12 0.000 0.237
|
| 332. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.8 | +6.0 | +6.1 | +6.1 |
|---|
Arrhenius(A=(2.55852e+10,'cm^3/(mol*s)'), n=0.526, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -54.71
S298 (cal/mol*K) = -7.29
G298 (kcal/mol) = -52.54 |
|
|
! Library reaction: Unclassified
C2H2O(171)+C2H3(28)=HCCO(20)+C2H4(29) 2.558520e+10 0.526 0.000
|
| 333. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.8 | +6.0 | +6.1 | +6.1 |
|---|
Arrhenius(A=(2.55852e+10,'cm^3/(mol*s)'), n=0.526, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -45.03
S298 (cal/mol*K) = -7.16
G298 (kcal/mol) = -42.90 |
|
|
! Library reaction: Unclassified
C2H2O(171)+C2H5(31)=HCCO(20)+C2H6(30) 2.558520e+10 0.526 0.000
|
| 334. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.8 | +6.0 | +6.1 | +6.1 |
|---|
Arrhenius(A=(2.76044e+10,'cm^3/(mol*s)'), n=0.516, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -77.61
S298 (cal/mol*K) = -6.82
G298 (kcal/mol) = -75.57 |
|
|
! Library reaction: Unclassified
C2H(21)+C2H2O(171)=HCCO(20)+C2H2(22) 2.760440e+10 0.516 0.000
|
| 335. |
+ .png) |
⇔ |
.png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +5.1 | +5.9 | +6.3 | +6.3 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +5.7 | +6.4 | +7.0 | +7.1 |
|---|
Chebyshev(coeffs=[[11.48,1.359,-0.2861,-0.05375],[0.2158,0.03653,0.01753,0.005305],[0.5468,0.1533,0.05288,-0.00264],[0.04316,0.1201,0.05339,0.007089],[-0.1473,0.02477,0.02082,0.01102],[-0.1033,-0.02546,-0.006251,0.004465]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = -55.72
S298 (cal/mol*K) = -23.55
G298 (kcal/mol) = -48.71 |
|
|
! Library reaction: Unclassified
H(6)+HCCO(20)(+M)=C2H2O(171)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ 1.148e+01 1.359e+00 -2.861e-01 -5.375e-02 /
CHEB/ 2.158e-01 3.653e-02 1.753e-02 5.305e-03 /
CHEB/ 5.468e-01 1.533e-01 5.288e-02 -2.640e-03 /
CHEB/ 4.316e-02 1.201e-01 5.339e-02 7.089e-03 /
CHEB/ -1.473e-01 2.477e-02 2.082e-02 1.102e-02 /
CHEB/ -1.033e-01 -2.546e-02 -6.251e-03 4.465e-03 /
|
| 336. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.8 | +6.0 | +6.1 | +6.1 |
|---|
Arrhenius(A=(2.6224e+10,'cm^3/(mol*s)'), n=0.521, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -32.58
S298 (cal/mol*K) = -5.18
G298 (kcal/mol) = -31.03 |
|
|
! Library reaction: Unclassified
HCO(16)+C2H2O(171)=CH2O(19)+HCCO(20) 2.622400e+10 0.521 0.000
|
| 337. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.4 | +6.3 | +6.7 | +7.0 |
|---|
Arrhenius(A=(5.52251e+09,'cm^3/(mol*s)'), n=1.067, Ea=(2.804,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -47.08
S298 (cal/mol*K) = 1.60
G298 (kcal/mol) = -47.56 |
|
|
! Library reaction: Unclassified
O(7)+C2H2O(171)=OH(8)+HCCO(20) 5.522510e+09 1.067 2.804
|
| 338. |
.png) |
⇔ |
.png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +8.1 | +9.1 | +9.3 | +9.3 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +9.1 | +10.0 | +10.3 | +10.3 |
|---|
Chebyshev(coeffs=[[8.145,1.891,-0.07614,-0.03365],[1.287,0.1311,0.06113,0.02528],[-0.07506,0.006628,-0.007889,4.335e-05],[-0.05467,0.01858,-0.0009727,0.0001236],[-0.07122,0.0205,0.003011,0.001552],[-0.05104,0.009208,-0.0003966,0.0005575]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = -50.60
S298 (cal/mol*K) = -2.66
G298 (kcal/mol) = -49.81 |
|
|
! Library reaction: Unclassified
C2H2O(171)(+M)=CH2CO(27)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ 8.145e+00 1.891e+00 -7.614e-02 -3.365e-02 /
CHEB/ 1.287e+00 1.311e-01 6.113e-02 2.528e-02 /
CHEB/ -7.506e-02 6.628e-03 -7.889e-03 4.335e-05 /
CHEB/ -5.467e-02 1.858e-02 -9.727e-04 1.236e-04 /
CHEB/ -7.122e-02 2.050e-02 3.011e-03 1.552e-03 /
CHEB/ -5.104e-02 9.208e-03 -3.966e-04 5.575e-04 /
|
| 339. |
+ .png) |
⇔ |
.png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +3.1 | +3.9 | +4.1 | +4.1 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +4.1 | +4.8 | +5.1 | +5.0 |
|---|
Chebyshev(coeffs=[[9.303,1.907,-0.0584,-0.02665],[0.7103,0.02332,0.0135,0.005115],[0.1176,0.02939,0.01812,0.007982],[-0.04082,0.008591,0.005672,0.002874],[-0.07823,0.004681,0.003023,0.001476],[-0.06114,0.000322,0.0002719,0.0001933]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = -75.12
S298 (cal/mol*K) = -23.75
G298 (kcal/mol) = -68.04 |
|
|
! Library reaction: Unclassified
O(7)+C2H2(22)(+M)=C2H2O(171)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ 9.303e+00 1.907e+00 -5.840e-02 -2.665e-02 /
CHEB/ 7.103e-01 2.332e-02 1.350e-02 5.115e-03 /
CHEB/ 1.176e-01 2.939e-02 1.812e-02 7.982e-03 /
CHEB/ -4.082e-02 8.591e-03 5.672e-03 2.874e-03 /
CHEB/ -7.823e-02 4.681e-03 3.023e-03 1.476e-03 /
CHEB/ -6.114e-02 3.220e-04 2.719e-04 1.933e-04 /
|
| 340. |
+ .png) |
⇔ |
.png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +4.1 | +4.3 | +4.1 | +3.8 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +5.0 | +5.2 | +5.1 | +4.8 |
|---|
Chebyshev(coeffs=[[9.895,1.876,-0.07912,-0.03743],[0.1349,0.04259,0.02681,0.01241],[-0.2286,0.03118,0.01938,0.008701],[-0.137,0.008032,0.005228,0.002579],[-0.07544,0.004362,0.00274,0.001266],[-0.02216,0.000747,0.0005189,0.000288]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = -125.72
S298 (cal/mol*K) = -26.42
G298 (kcal/mol) = -117.85 |
|
|
! Library reaction: Unclassified
O(7)+C2H2(22)(+M)=CH2CO(27)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ 9.895e+00 1.876e+00 -7.912e-02 -3.743e-02 /
CHEB/ 1.349e-01 4.259e-02 2.681e-02 1.241e-02 /
CHEB/ -2.286e-01 3.118e-02 1.938e-02 8.701e-03 /
CHEB/ -1.370e-01 8.032e-03 5.228e-03 2.579e-03 /
CHEB/ -7.544e-02 4.362e-03 2.740e-03 1.266e-03 /
CHEB/ -2.216e-02 7.470e-04 5.189e-04 2.880e-04 /
|
| 341. |
+ .png) |
⇔ |
.png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +2.3 | +2.7 | +2.7 | +2.6 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +3.3 | +3.6 | +3.7 | +3.6 |
|---|
Chebyshev(coeffs=[[8.261,1.911,-0.05588,-0.02559],[0.4527,0.02746,0.0161,0.006311],[-0.08465,0.02992,0.01854,0.00826],[-0.06149,0.007841,0.005258,0.002739],[-0.02352,0.003875,0.002543,0.00128],[-0.0164,-0.0001711,-2.964e-05,6.222e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = -49.02
S298 (cal/mol*K) = -26.03
G298 (kcal/mol) = -41.26 |
|
|
! Library reaction: Unclassified
O(7)+C2H2(22)(+M)=C2H2O(603)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ 8.261e+00 1.911e+00 -5.588e-02 -2.559e-02 /
CHEB/ 4.527e-01 2.746e-02 1.610e-02 6.311e-03 /
CHEB/ -8.465e-02 2.992e-02 1.854e-02 8.260e-03 /
CHEB/ -6.149e-02 7.841e-03 5.258e-03 2.739e-03 /
CHEB/ -2.352e-02 3.875e-03 2.543e-03 1.280e-03 /
CHEB/ -1.640e-02 -1.711e-04 -2.964e-05 6.222e-05 /
|
| 342. |
+ .png) |
⇔ |
.png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +3.9 | +4.4 | +4.6 | +4.6 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +4.4 | +4.9 | +5.3 | +5.4 |
|---|
Chebyshev(coeffs=[[10.05,1.391,-0.2743,-0.05349],[0.08028,0.08073,0.03493,0.006777],[0.3597,0.1728,0.06221,-0.0004627],[0.001484,0.1167,0.05375,0.008707],[-0.1041,0.01426,0.01622,0.01055],[-0.05755,-0.02871,-0.009093,0.002988]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = -29.63
S298 (cal/mol*K) = -25.83
G298 (kcal/mol) = -21.93 |
|
|
! Library reaction: Unclassified
H(6)+HCCO(20)(+M)=C2H2O(603)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ 1.005e+01 1.391e+00 -2.743e-01 -5.349e-02 /
CHEB/ 8.028e-02 8.073e-02 3.493e-02 6.777e-03 /
CHEB/ 3.597e-01 1.728e-01 6.221e-02 -4.627e-04 /
CHEB/ 1.484e-03 1.167e-01 5.375e-02 8.707e-03 /
CHEB/ -1.041e-01 1.426e-02 1.622e-02 1.055e-02 /
CHEB/ -5.755e-02 -2.871e-02 -9.093e-03 2.988e-03 /
|
| 343. |
.png) |
⇔ |
.png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +9.8 | +9.6 | +9.4 | +9.1 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +10.8 | +10.7 | +10.4 | +10.2 |
|---|
Chebyshev(coeffs=[[9.625,2.117,-0.03812,-0.003223],[-0.469,0.2017,-0.04741,0.006763],[-0.2212,0.1304,-0.03118,0.0005233],[-0.1207,0.07225,-0.01157,-0.001158],[-0.06687,0.03352,-0.001885,-0.001099],[-0.02284,0.01304,0.001238,-0.0001882]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = -76.70
S298 (cal/mol*K) = -0.39
G298 (kcal/mol) = -76.59 |
|
|
! Library reaction: Unclassified
C2H2O(603)(+M)=CH2CO(27)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ 9.625e+00 2.117e+00 -3.812e-02 -3.223e-03 /
CHEB/ -4.690e-01 2.017e-01 -4.741e-02 6.763e-03 /
CHEB/ -2.212e-01 1.304e-01 -3.118e-02 5.233e-04 /
CHEB/ -1.207e-01 7.225e-02 -1.157e-02 -1.158e-03 /
CHEB/ -6.687e-02 3.352e-02 -1.885e-03 -1.099e-03 /
CHEB/ -2.284e-02 1.304e-02 1.238e-03 -1.882e-04 /
|
| 344. |
.png) |
⇔ |
.png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +7.5 | +8.0 | +8.4 | +8.4 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +8.9 | +9.2 | +9.6 | +9.7 |
|---|
Chebyshev(coeffs=[[8.013,2.601,0.1547,0.04409],[0.1738,-0.07895,-0.2237,-0.007438],[0.1706,0.1226,-0.08821,-0.02602],[0.009896,0.1017,-0.01623,-0.01136],[-0.05616,0.05309,0.007073,-0.0005208],[-0.05714,0.02068,0.009107,0.003466]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = -26.10
S298 (cal/mol*K) = 2.27
G298 (kcal/mol) = -26.78 |
|
|
! Library reaction: Unclassified
C2H2O(603)(+M)=C2H2O(171)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ 8.013e+00 2.601e+00 1.547e-01 4.409e-02 /
CHEB/ 1.738e-01 -7.895e-02 -2.237e-01 -7.438e-03 /
CHEB/ 1.706e-01 1.226e-01 -8.821e-02 -2.602e-02 /
CHEB/ 9.896e-03 1.017e-01 -1.623e-02 -1.136e-02 /
CHEB/ -5.616e-02 5.309e-02 7.073e-03 -5.208e-04 /
CHEB/ -5.714e-02 2.068e-02 9.107e-03 3.466e-03 /
|
| 345. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.5 | +6.5 | +6.5 | +6.5 |
|---|
Arrhenius(A=(3e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -30.11
S298 (cal/mol*K) = -8.47
G298 (kcal/mol) = -27.58 |
|
|
! Library reaction: Unclassified
OH(8)+C2H3(28)=H(6)+CH3CO(33) 3.000000e+12 0.000 0.000
|
| 352. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.4 | +4.4 | +4.4 | +4.4 |
|---|
Arrhenius(A=(2.3e+10,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -6.21
S298 (cal/mol*K) = 1.90
G298 (kcal/mol) = -6.78 |
|
|
! Library reaction: Unclassified
O2(2)+CH3CO(33)=HO2(12)+CH2CO(27) 2.300000e+10 0.000 0.000
|
| 353. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.8 | +6.8 | +6.8 | +6.8 |
|---|
Arrhenius(A=(6.08e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -62.02
S298 (cal/mol*K) = -5.72
G298 (kcal/mol) = -60.32 |
|
|
! Library reaction: Unclassified
CH3(18)+CH3CO(33)=CH4(1)+CH2CO(27) 6.080000e+12 0.000 0.000
|
| 355. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -34.3 | -13.4 | -6.2 | -2.6 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -34.8 | -13.5 | -6.3 | -2.6 |
|---|
Chebyshev(coeffs=[[-25.57,-0.5278,-0.2065,-0.02194],[30.82,0.5057,0.1712,-0.002333],[0.2553,0.07517,0.05044,0.01922],[0.03665,-0.03052,-0.00324,0.007572],[0.003177,-0.02201,-0.009909,-0.001071],[-0.008495,-0.007631,-0.005437,-0.002228]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 93.76
S298 (cal/mol*K) = -0.34
G298 (kcal/mol) = 93.86 |
|
|
! Library reaction: Unclassified
CO(14)+CH4(1)(+M)=H(6)+CH3CO(33)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -2.557e+01 -5.278e-01 -2.065e-01 -2.194e-02 /
CHEB/ 3.082e+01 5.057e-01 1.712e-01 -2.333e-03 /
CHEB/ 2.553e-01 7.517e-02 5.044e-02 1.922e-02 /
CHEB/ 3.665e-02 -3.052e-02 -3.240e-03 7.572e-03 /
CHEB/ 3.177e-03 -2.201e-02 -9.909e-03 -1.071e-03 /
CHEB/ -8.495e-03 -7.631e-03 -5.437e-03 -2.228e-03 /
|
| 356. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -35.1 | -13.7 | -6.5 | -2.9 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -35.1 | -13.7 | -6.5 | -2.9 |
|---|
Chebyshev(coeffs=[[-26.23,-0.0005992,-0.000417,-0.0002314],[31.45,0.0003354,0.0002333,0.0001294],[0.02014,-0.000207,-0.000144,-7.988e-05],[0.0198,-8.232e-05,-5.729e-05,-3.18e-05],[0.008081,6.324e-06,4.398e-06,2.438e-06],[0.002281,2.781e-06,1.94e-06,1.081e-06]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 97.78
S298 (cal/mol*K) = 3.84
G298 (kcal/mol) = 96.63 |
|
|
! Library reaction: Unclassified
CO(14)+C2H5(31)(+M)=CH2(S)(24)+CH3CO(33)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -2.623e+01 -5.992e-04 -4.170e-04 -2.314e-04 /
CHEB/ 3.145e+01 3.354e-04 2.333e-04 1.294e-04 /
CHEB/ 2.014e-02 -2.070e-04 -1.440e-04 -7.988e-05 /
CHEB/ 1.980e-02 -8.232e-05 -5.729e-05 -3.180e-05 /
CHEB/ 8.081e-03 6.324e-06 4.398e-06 2.438e-06 /
CHEB/ 2.281e-03 2.781e-06 1.940e-06 1.081e-06 /
|
| 357. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.8 | +7.9 | +7.9 | +7.9 |
|---|
Arrhenius(A=(9.03e+13,'cm^3/(mol*s)'), n=-0, Ea=(0.311,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -67.65
S298 (cal/mol*K) = -4.10
G298 (kcal/mol) = -66.43 |
|
|
! Library reaction: Unclassified
CH2(T)(17)+CH3CO(33)=CH3(18)+CH2CO(27) 9.030000e+13 -0.000 0.311
|
| 358. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.0 | +7.0 | +7.1 | +7.1 |
|---|
Arrhenius(A=(1.3434e+13,'cm^3/(mol*s)'), n=0, Ea=(0.358,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -61.25
S298 (cal/mol*K) = -0.01
G298 (kcal/mol) = -61.25 |
|
|
! Library reaction: Unclassified
H(6)+CH3CO(33)=H2(9)+CH2CO(27) 1.343403e+13 0.000 0.358
|
| 359. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.7 | +5.8 | +5.9 | +5.9 |
|---|
Arrhenius(A=(9.99999e+11,'cm^3/(mol*s)'), n=0, Ea=(0.711,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -45.35
S298 (cal/mol*K) = -5.14
G298 (kcal/mol) = -43.82 |
|
|
! Library reaction: Unclassified
HCO(16)+CH3CO(33)=CH2O(19)+CH2CO(27) 9.999990e+11 0.000 0.711
|
| 360. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.0 | +6.0 | +6.0 | +6.0 |
|---|
Arrhenius(A=(9.99999e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -67.49
S298 (cal/mol*K) = -7.25
G298 (kcal/mol) = -65.32 |
|
|
! Library reaction: Unclassified
C2H3(28)+CH3CO(33)=CH2CO(27)+C2H4(29) 9.999990e+11 0.000 0.000
|
| 361. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.0 | +6.0 | +6.0 | +6.0 |
|---|
Arrhenius(A=(9.99999e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -90.38
S298 (cal/mol*K) = -6.78
G298 (kcal/mol) = -88.35 |
|
|
! Library reaction: Unclassified
C2H(21)+CH3CO(33)=C2H2(22)+CH2CO(27) 9.999990e+11 0.000 0.000
|
| 362. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.0 | +6.0 | +6.0 | +6.0 |
|---|
Arrhenius(A=(9.99999e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -57.80
S298 (cal/mol*K) = -7.12
G298 (kcal/mol) = -55.68 |
|
|
! Library reaction: Unclassified
CH3CO(33)+C2H5(31)=CH2CO(27)+C2H6(30) 9.999990e+11 0.000 0.000
|
| 363. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.7 | +5.7 | +5.7 | +5.7 |
|---|
Arrhenius(A=(5.19615e+11,'cm^3/(mol*s)'), n=0, Ea=(0.089,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -44.56
S298 (cal/mol*K) = -2.53
G298 (kcal/mol) = -43.81 |
|
|
! Library reaction: Unclassified
HO2(12)+CH3CO(33)=H2O2(13)+CH2CO(27) 5.196150e+11 0.000 0.089
|
| 364. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -21.4 | -6.6 | -1.7 | +0.8 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -21.4 | -6.6 | -1.7 | +0.8 |
|---|
Chebyshev(coeffs=[[-13.5,-0.09871,-0.06325,-0.03026],[21.79,0.1067,0.06664,0.03022],[-0.03056,-0.008118,-0.003427,3.955e-05],[0.01247,-0.008481,-0.005552,-0.002756],[0.007092,0.001859,0.0007559,-5.505e-05],[-0.002151,-0.002784,-0.001724,-0.0007704]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 67.65
S298 (cal/mol*K) = 4.10
G298 (kcal/mol) = 66.43 |
|
|
! Library reaction: Unclassified
CH3(18)+CH2CO(27)(+M)=CH2(T)(17)+CH3CO(33)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -1.350e+01 -9.871e-02 -6.325e-02 -3.026e-02 /
CHEB/ 2.179e+01 1.067e-01 6.664e-02 3.022e-02 /
CHEB/ -3.056e-02 -8.118e-03 -3.427e-03 3.955e-05 /
CHEB/ 1.247e-02 -8.481e-03 -5.552e-03 -2.756e-03 /
CHEB/ 7.092e-03 1.859e-03 7.559e-04 -5.505e-05 /
CHEB/ -2.151e-03 -2.784e-03 -1.724e-03 -7.704e-04 /
|
| 365. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.0 | +6.0 | +6.0 | +6.0 |
|---|
Arrhenius(A=(9.99999e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -63.37
S298 (cal/mol*K) = -2.62
G298 (kcal/mol) = -62.59 |
|
|
! Library reaction: Unclassified
HCCO(20)+CH3CO(33)=CH2CO(27)+CH2CO(27) 9.999990e+11 0.000 0.000
|
| 366. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -28.6 | -11.7 | -5.8 | -2.8 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -28.6 | -11.7 | -5.8 | -2.8 |
|---|
Chebyshev(coeffs=[[-20.18,-0.0005858,-0.0004076,-0.0002262],[24.9,0.0003543,0.0002465,0.0001367],[0.1902,-0.0001942,-0.0001351,-7.493e-05],[0.1212,-7.457e-05,-5.19e-05,-2.881e-05],[0.04294,9.854e-06,6.853e-06,3.8e-06],[0.0236,3.681e-06,2.566e-06,1.428e-06]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 76.63
S298 (cal/mol*K) = 2.66
G298 (kcal/mol) = 75.84 |
|
|
! Library reaction: Unclassified
CH3(18)+CH2CO(27)(+M)=CH2(S)(24)+CH3CO(33)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -2.018e+01 -5.858e-04 -4.076e-04 -2.262e-04 /
CHEB/ 2.490e+01 3.543e-04 2.465e-04 1.367e-04 /
CHEB/ 1.902e-01 -1.942e-04 -1.351e-04 -7.493e-05 /
CHEB/ 1.212e-01 -7.457e-05 -5.190e-05 -2.881e-05 /
CHEB/ 4.294e-02 9.854e-06 6.853e-06 3.800e-06 /
CHEB/ 2.360e-02 3.681e-06 2.566e-06 1.428e-06 /
|
| 367. |
+ .png) |
⇔ |
.png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +2.0 | +2.4 | +2.8 | +3.0 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +3.0 | +3.4 | +3.8 | +4.0 |
|---|
Chebyshev(coeffs=[[8.069,1.996,-0.002739,-0.001514],[0.9146,0.00403,0.002794,0.001541],[0.09295,-0.000625,-0.0004312,-0.000236],[0.0982,-0.0002642,-0.0001841,-0.0001024],[0.05985,-5.016e-05,-3.504e-05,-1.957e-05],[0.02231,1.409e-05,9.779e-06,5.404e-06]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = -42.95
S298 (cal/mol*K) = -23.59
G298 (kcal/mol) = -35.92 |
|
|
! Library reaction: Unclassified
H(6)+CH2CO(27)(+M)=CH3CO(33)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ 8.069e+00 1.996e+00 -2.739e-03 -1.514e-03 /
CHEB/ 9.146e-01 4.030e-03 2.794e-03 1.541e-03 /
CHEB/ 9.295e-02 -6.250e-04 -4.312e-04 -2.360e-04 /
CHEB/ 9.820e-02 -2.642e-04 -1.841e-04 -1.024e-04 /
CHEB/ 5.985e-02 -5.016e-05 -3.504e-05 -1.957e-05 /
CHEB/ 2.231e-02 1.409e-05 9.779e-06 5.404e-06 /
|
| 368. |
+ .png) |
⇔ |
.png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -3.5 | -2.9 | -2.4 | -2.1 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -2.5 | -1.9 | -1.4 | -1.0 |
|---|
Chebyshev(coeffs=[[2.84,2,-2.001e-05,-1.111e-05],[0.8562,-9.481e-06,-6.599e-06,-3.664e-06],[0.3524,-3.304e-06,-2.3e-06,-1.277e-06],[0.1193,-1.79e-07,-1.245e-07,-6.913e-08],[0.03852,1.965e-07,1.368e-07,7.595e-08],[0.003037,2.738e-07,1.906e-07,1.058e-07]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = -113.01
S298 (cal/mol*K) = -31.93
G298 (kcal/mol) = -103.50 |
|
|
! Library reaction: Unclassified
O(7)+HCO(16)(+M)=CHO2(125)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ 2.840e+00 2.000e+00 -2.001e-05 -1.111e-05 /
CHEB/ 8.562e-01 -9.481e-06 -6.599e-06 -3.664e-06 /
CHEB/ 3.524e-01 -3.304e-06 -2.300e-06 -1.277e-06 /
CHEB/ 1.193e-01 -1.790e-07 -1.245e-07 -6.913e-08 /
CHEB/ 3.852e-02 1.965e-07 1.368e-07 7.595e-08 /
CHEB/ 3.037e-03 2.738e-07 1.906e-07 1.058e-07 /
|
| 369. |
.png) |
⇔ |
.png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -5.6 | +0.1 | +2.1 | +3.0 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -3.6 | +2.1 | +4.1 | +5.0 |
|---|
Chebyshev(coeffs=[[-4.872,3.99,-0.006727,-0.003706],[8.437,-0.002674,-0.001835,-0.0009947],[-0.00213,-0.001209,-0.0008287,-0.0004482],[-0.01342,-0.0002418,-0.0001633,-8.608e-05],[-0.01351,-9.56e-05,-6.435e-05,-3.373e-05],[-0.01563,-3.809e-05,-2.546e-05,-1.318e-05]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = -13.13
S298 (cal/mol*K) = -0.18
G298 (kcal/mol) = -13.08 |
|
|
! Library reaction: Unclassified
CHO2(121)(+M)=CHO2(125)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -4.872e+00 3.990e+00 -6.727e-03 -3.706e-03 /
CHEB/ 8.437e+00 -2.674e-03 -1.835e-03 -9.947e-04 /
CHEB/ -2.130e-03 -1.209e-03 -8.287e-04 -4.482e-04 /
CHEB/ -1.342e-02 -2.418e-04 -1.633e-04 -8.608e-05 /
CHEB/ -1.351e-02 -9.560e-05 -6.435e-05 -3.373e-05 /
CHEB/ -1.563e-02 -3.809e-05 -2.546e-05 -1.318e-05 /
|
| 370. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.9 | +7.9 | +7.9 | +7.9 |
|---|
Arrhenius(A=(8.49e+13,'cm^3/(mol*s)'), n=-0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -103.59
S298 (cal/mol*K) = -10.96
G298 (kcal/mol) = -100.32 |
|
|
! Library reaction: Unclassified
CHO2(125)+CH3(18)=CO2(15)+CH4(1) 8.490000e+13 -0.000 0.000
|
| 371. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.4 | +7.4 | +7.4 | +7.4 |
|---|
Arrhenius(A=(2.41e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -117.37
S298 (cal/mol*K) = -7.94
G298 (kcal/mol) = -115.01 |
|
|
! Library reaction: Unclassified
OH(8)+CHO2(125)=H2O(3)+CO2(15) 2.410000e+13 0.000 0.000
|
| 372. |
+ (17).png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.1 | +6.1 | +6.1 | +6.1 |
|---|
Arrhenius(A=(1.21e+12,'cm^3/(mol*s)'), n=-0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -109.21
S298 (cal/mol*K) = -9.34
G298 (kcal/mol) = -106.43 |
|
|
! Library reaction: Unclassified
CHO2(125)+CH2(T)(17)=CO2(15)+CH3(18) 1.210000e+12 -0.000 0.000
|
| 373. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.1 | +7.1 | +7.1 | +7.1 |
|---|
Arrhenius(A=(1.14418e+13,'cm^3/(mol*s)'), n=-0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -47.78
S298 (cal/mol*K) = -3.34
G298 (kcal/mol) = -46.78 |
|
|
! Library reaction: Unclassified
O2(2)+CHO2(125)=HO2(12)+CO2(15) 1.144180e+13 -0.000 0.000
|
| 374. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.3 | +7.3 | +7.3 | +7.3 |
|---|
Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -102.82
S298 (cal/mol*K) = -5.26
G298 (kcal/mol) = -101.25 |
|
|
! Library reaction: Unclassified
H(6)+CHO2(125)=H2(9)+CO2(15) 2.000000e+13 0.000 0.000
|
| 375. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +8.3 | +8.3 | +8.3 | +8.3 |
|---|
Arrhenius(A=(1.81e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -86.91
S298 (cal/mol*K) = -10.39
G298 (kcal/mol) = -83.82 |
|
|
! Library reaction: Unclassified
HCO(16)+CHO2(125)=CO2(15)+CH2O(19) 1.810000e+14 0.000 0.000
|
| 376. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.5 | +7.5 | +7.5 | +7.5 |
|---|
Arrhenius(A=(3.01e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -109.05
S298 (cal/mol*K) = -12.50
G298 (kcal/mol) = -105.33 |
|
|
! Library reaction: Unclassified
CHO2(125)+C2H3(28)=CO2(15)+C2H4(29) 3.010000e+13 0.000 0.000
|
| 377. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.6 | +6.5 | +6.4 | +6.3 |
|---|
Arrhenius(A=(9.24918e+13,'cm^3/(mol*s)'), n=-0.499, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -99.36
S298 (cal/mol*K) = -12.36
G298 (kcal/mol) = -95.68 |
|
|
! Library reaction: Unclassified
CHO2(125)+C2H5(31)=CO2(15)+C2H6(30) 9.249180e+13 -0.499 0.000
|
| 378. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.1 | +7.1 | +7.1 | +7.1 |
|---|
Arrhenius(A=(1.21e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -86.13
S298 (cal/mol*K) = -7.77
G298 (kcal/mol) = -83.81 |
|
|
! Library reaction: Unclassified
HO2(12)+CHO2(125)=H2O2(13)+CO2(15) 1.210000e+13 0.000 0.000
|
| 379. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.1 | +7.1 | +7.1 | +7.1 |
|---|
Arrhenius(A=(1.20333e+13,'cm^3/(mol*s)'), n=-0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -131.94
S298 (cal/mol*K) = -12.03
G298 (kcal/mol) = -128.36 |
|
|
! Library reaction: Unclassified
CHO2(125)+C2H(21)=CO2(15)+C2H2(22) 1.203330e+13 -0.000 0.000
|
| 380. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -14.7 | -4.2 | -0.7 | +1.0 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -15.3 | -4.4 | -0.8 | +0.9 |
|---|
Chebyshev(coeffs=[[-7.56,-0.6663,-0.1778,-0.001476],[15.59,0.616,0.1192,-0.02343],[-0.01435,0.06104,0.03967,0.008339],[-0.02919,-0.03732,-0.0006172,0.00489],[-0.01463,-0.02267,-0.006863,0.0005724],[-0.004118,-0.005943,-0.00383,-0.0007144]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 47.78
S298 (cal/mol*K) = 3.34
G298 (kcal/mol) = 46.78 |
|
|
! Library reaction: Unclassified
HO2(12)+CO2(15)(+M)=O2(2)+CHO2(125)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -7.560e+00 -6.663e-01 -1.778e-01 -1.476e-03 /
CHEB/ 1.559e+01 6.160e-01 1.192e-01 -2.343e-02 /
CHEB/ -1.435e-02 6.104e-02 3.967e-02 8.339e-03 /
CHEB/ -2.919e-02 -3.732e-02 -6.172e-04 4.890e-03 /
CHEB/ -1.463e-02 -2.267e-02 -6.863e-03 5.724e-04 /
CHEB/ -4.118e-03 -5.943e-03 -3.830e-03 -7.144e-04 /
|
| 381. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +8.0 | +8.0 | +8.0 | +8.0 |
|---|
Arrhenius(A=(9.04e+13,'cm^3/(mol*s)'), n=-0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -101.42
S298 (cal/mol*K) = -3.60
G298 (kcal/mol) = -100.34 |
|
|
! Library reaction: Unclassified
O(7)+CHO2(125)=OH(8)+CO2(15) 9.040000e+13 -0.000 0.000
|
| 382. |
.png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +5.6 | +7.9 | +8.6 | +8.9 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +5.9 | +8.5 | +9.4 | +9.8 |
|---|
Chebyshev(coeffs=[[5.759,0.9709,-0.1152,-0.0001988],[3.374,0.7758,0.03134,-0.01439],[-0.01191,0.1034,0.03705,0.004615],[-0.0001214,-0.008341,0.002579,0.00219],[0.008767,-0.003769,-0.001059,-0.0003809],[0.002022,0.001423,0.000297,-9.383e-05]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 1.39
S298 (cal/mol*K) = 18.35
G298 (kcal/mol) = -4.08 |
|
|
! Library reaction: Unclassified
CHO2(125)(+M)=H(6)+CO2(15)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ 5.759e+00 9.709e-01 -1.152e-01 -1.988e-04 /
CHEB/ 3.374e+00 7.758e-01 3.134e-02 -1.439e-02 /
CHEB/ -1.191e-02 1.034e-01 3.705e-02 4.615e-03 /
CHEB/ -1.214e-04 -8.341e-03 2.579e-03 2.190e-03 /
CHEB/ 8.767e-03 -3.769e-03 -1.059e-03 -3.809e-04 /
CHEB/ 2.022e-03 1.423e-03 2.970e-04 -9.383e-05 /
|
| 383. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.1 | +6.1 | +6.1 | +6.1 |
|---|
Arrhenius(A=(1.21e+12,'cm^3/(mol*s)'), n=-0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -79.65
S298 (cal/mol*K) = -0.90
G298 (kcal/mol) = -79.38 |
|
|
! Library reaction: Unclassified
C(4)+CHO2(125)=CO2(15)+CH(5) 1.210000e+12 -0.000 0.000
|
| 384. |
+ .png) |
⇔ |
+ (24).png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.9 | +7.9 | +7.9 | +7.9 |
|---|
Arrhenius(A=(8.49e+13,'cm^3/(mol*s)'), n=-0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -90.57
S298 (cal/mol*K) = -7.62
G298 (kcal/mol) = -88.30 |
|
|
! Library reaction: Unclassified
CH(5)+CHO2(125)=CO2(15)+CH2(S)(24) 8.490000e+13 -0.000 0.000
|
| 385. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.5 | +7.5 | +7.5 | +7.5 |
|---|
Arrhenius(A=(3.01e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -104.94
S298 (cal/mol*K) = -7.87
G298 (kcal/mol) = -102.60 |
|
|
! Library reaction: Unclassified
CHO2(125)+HCCO(20)=CO2(15)+CH2CO(27) 3.010000e+13 0.000 0.000
|
| 386. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -37.3 | -14.4 | -7.0 | -3.3 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -37.6 | -14.6 | -7.1 | -3.5 |
|---|
Chebyshev(coeffs=[[-28.64,-0.4596,-0.2225,-0.05259],[33.66,0.3173,0.1199,-0.001012],[-0.1873,-0.02801,0.005744,0.01639],[-0.1025,-0.02659,-0.009827,0.001998],[-0.03408,0.01863,0.00468,-0.002533],[-0.01889,0.005893,0.003948,0.001372]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 104.94
S298 (cal/mol*K) = 7.87
G298 (kcal/mol) = 102.60 |
|
|
! Library reaction: Unclassified
CO2(15)+CH2CO(27)(+M)=CHO2(125)+HCCO(20)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -2.864e+01 -4.596e-01 -2.225e-01 -5.259e-02 /
CHEB/ 3.366e+01 3.173e-01 1.199e-01 -1.012e-03 /
CHEB/ -1.873e-01 -2.801e-02 5.744e-03 1.639e-02 /
CHEB/ -1.025e-01 -2.659e-02 -9.827e-03 1.998e-03 /
CHEB/ -3.408e-02 1.863e-02 4.680e-03 -2.533e-03 /
CHEB/ -1.889e-02 5.893e-03 3.948e-03 1.372e-03 /
|
| 387. |
+ .png) |
⇔ |
.png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -1.9 | -1.9 | -1.8 | -1.7 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -0.9 | -0.9 | -0.8 | -0.8 |
|---|
Chebyshev(coeffs=[[4.13,1.977,-0.01598,-0.008604],[0.0586,0.002779,0.002041,0.001228],[0.0534,-0.008416,-0.005597,-0.002871],[0.03251,-0.003736,-0.002455,-0.001232],[0.006889,-0.00204,-0.001313,-0.0006323],[-0.007514,-0.0007602,-0.0004662,-0.0002024]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = -25.89
S298 (cal/mol*K) = -31.00
G298 (kcal/mol) = -16.65 |
|
|
! Library reaction: Unclassified
OH(8)+CO(14)(+M)=CHO2(125)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ 4.130e+00 1.977e+00 -1.598e-02 -8.604e-03 /
CHEB/ 5.860e-02 2.779e-03 2.041e-03 1.228e-03 /
CHEB/ 5.340e-02 -8.416e-03 -5.597e-03 -2.871e-03 /
CHEB/ 3.251e-02 -3.736e-03 -2.455e-03 -1.232e-03 /
CHEB/ 6.889e-03 -2.040e-03 -1.313e-03 -6.323e-04 /
CHEB/ -7.514e-03 -7.602e-04 -4.662e-04 -2.024e-04 /
|
| 388. |
+ .png) |
⇔ |
.png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -10.1 | -6.5 | -5.3 | -4.8 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -9.1 | -5.5 | -4.3 | -3.8 |
|---|
Chebyshev(coeffs=[[-3.54,1.991,-0.006382,-0.003517],[5.1,-0.001969,-0.00135,-0.0007298],[0.04389,-0.0008279,-0.0005664,-0.0003055],[-0.01678,-6.61e-05,-4.274e-05,-2.075e-05],[-0.01694,-1.9e-05,-1.193e-05,-5.448e-06],[-0.0106,-2.206e-06,-9.499e-07,4.953e-09]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = -12.76
S298 (cal/mol*K) = -30.81
G298 (kcal/mol) = -3.58 |
|
|
! Library reaction: Unclassified
OH(8)+CO(14)(+M)=CHO2(121)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -3.540e+00 1.991e+00 -6.382e-03 -3.517e-03 /
CHEB/ 5.100e+00 -1.969e-03 -1.350e-03 -7.298e-04 /
CHEB/ 4.389e-02 -8.279e-04 -5.664e-04 -3.055e-04 /
CHEB/ -1.678e-02 -6.610e-05 -4.274e-05 -2.075e-05 /
CHEB/ -1.694e-02 -1.900e-05 -1.193e-05 -5.448e-06 /
CHEB/ -1.060e-02 -2.206e-06 -9.499e-07 4.953e-09 /
|
| 389. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -25.5 | -9.9 | -4.7 | -2.2 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -25.7 | -9.9 | -4.7 | -2.2 |
|---|
Chebyshev(coeffs=[[-17.59,-0.2966,-0.161,-0.05258],[22.94,0.266,0.1297,0.02818],[-0.001861,0.006554,0.01281,0.01247],[-0.06603,-0.02938,-0.01462,-0.00299],[-0.05617,-0.01342,-0.008838,-0.004269],[-0.03626,0.002104,0.0004666,-0.0005847]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 70.57
S298 (cal/mol*K) = 6.62
G298 (kcal/mol) = 68.59 |
|
|
! Library reaction: Unclassified
C2H2(22)+CH2CO(27)(+M)=HCCO(20)+C2H3(28)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -1.759e+01 -2.966e-01 -1.610e-01 -5.258e-02 /
CHEB/ 2.294e+01 2.660e-01 1.297e-01 2.818e-02 /
CHEB/ -1.861e-03 6.554e-03 1.281e-02 1.247e-02 /
CHEB/ -6.603e-02 -2.938e-02 -1.462e-02 -2.990e-03 /
CHEB/ -5.617e-02 -1.342e-02 -8.838e-03 -4.269e-03 /
CHEB/ -3.626e-02 2.104e-03 4.666e-04 -5.847e-04 /
|
| 390. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.5 | +6.4 | +6.4 | +6.3 |
|---|
Arrhenius(A=(4.38e+14,'cm^3/(mol*s)'), n=-0.68, Ea=(0.716,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -56.20
S298 (cal/mol*K) = -6.37
G298 (kcal/mol) = -54.30 |
|
|
! Library reaction: Unclassified
CH(5)+C2H3(28)=CH2(S)(24)+C2H2(22) 4.380000e+14 -0.680 0.716
|
| 391. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -6.9 | -0.1 | +2.2 | +3.3 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -6.9 | -0.1 | +2.2 | +3.2 |
|---|
Chebyshev(coeffs=[[-0.04102,-0.09226,-0.05964,-0.02902],[9.991,0.09396,0.05926,0.02743],[-0.01654,-0.002698,-0.0003664,0.001119],[-0.03004,-0.005917,-0.003921,-0.001988],[-0.02256,-0.00237,-0.001688,-0.0009707],[-0.01373,-0.0002757,-0.0002266,-0.0001576]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 27.69
S298 (cal/mol*K) = -1.80
G298 (kcal/mol) = 28.23 |
|
|
! Library reaction: Unclassified
OH(8)+C2H2(22)(+M)=H(6)+C2H2O(171)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -4.102e-02 -9.226e-02 -5.964e-02 -2.902e-02 /
CHEB/ 9.991e+00 9.396e-02 5.926e-02 2.743e-02 /
CHEB/ -1.654e-02 -2.698e-03 -3.664e-04 1.119e-03 /
CHEB/ -3.004e-02 -5.917e-03 -3.921e-03 -1.988e-03 /
CHEB/ -2.256e-02 -2.370e-03 -1.688e-03 -9.707e-04 /
CHEB/ -1.373e-02 -2.757e-04 -2.266e-04 -1.576e-04 /
|
| 392. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +6.2 | +6.6 | +6.1 | +5.4 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +6.2 | +6.6 | +6.1 | +5.3 |
|---|
Chebyshev(coeffs=[[12.02,-0.04755,-0.02716,-0.01065],[-0.2254,-0.07985,-0.04441,-0.01637],[-0.4528,-0.04949,-0.02515,-0.007241],[-0.363,-0.02084,-0.007704,0.0003958],[-0.2278,-0.001969,0.00294,0.004316],[-0.1153,0.006549,0.006863,0.004974]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = -101.42
S298 (cal/mol*K) = -3.60
G298 (kcal/mol) = -100.34 |
|
|
! Library reaction: Unclassified
O(7)+CHO2(125)(+M)=OH(8)+CO2(15)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ 1.202e+01 -4.755e-02 -2.716e-02 -1.065e-02 /
CHEB/ -2.254e-01 -7.985e-02 -4.441e-02 -1.637e-02 /
CHEB/ -4.528e-01 -4.949e-02 -2.515e-02 -7.241e-03 /
CHEB/ -3.630e-01 -2.084e-02 -7.704e-03 3.958e-04 /
CHEB/ -2.278e-01 -1.969e-03 2.940e-03 4.316e-03 /
CHEB/ -1.153e-01 6.549e-03 6.863e-03 4.974e-03 /
|
| 394. |
+ .png) |
⇔ |
.png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +6.7 | +6.1 | +5.4 | +4.9 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +7.5 | +7.0 | +6.4 | +5.9 |
|---|
Chebyshev(coeffs=[[12.14,1.709,-0.16,-0.05411],[-0.909,0.2376,0.1194,0.02934],[-0.4246,0.03817,0.02776,0.01548],[-0.1887,-0.001851,0.001483,0.003138],[-0.07295,-0.005465,-0.002869,-0.0007279],[-0.02098,-0.002826,-0.0019,-0.0009707]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = -126.54
S298 (cal/mol*K) = -38.35
G298 (kcal/mol) = -115.11 |
|
|
! Library reaction: Unclassified
CH3(18)+C2H(21)(+M)=C#CC(199)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ 1.214e+01 1.709e+00 -1.600e-01 -5.411e-02 /
CHEB/ -9.090e-01 2.376e-01 1.194e-01 2.934e-02 /
CHEB/ -4.246e-01 3.817e-02 2.776e-02 1.548e-02 /
CHEB/ -1.887e-01 -1.851e-03 1.483e-03 3.138e-03 /
CHEB/ -7.295e-02 -5.465e-03 -2.869e-03 -7.279e-04 /
CHEB/ -2.098e-02 -2.826e-03 -1.900e-03 -9.707e-04 /
|
| 395. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +3.9 | +4.6 | +5.0 | +5.3 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +3.8 | +4.5 | +5.0 | +5.3 |
|---|
Chebyshev(coeffs=[[10.1,-0.2513,-0.1392,-0.04785],[1.002,0.25,0.1301,0.03668],[0.2774,0.02085,0.01932,0.01389],[0.07483,-0.01493,-0.006834,-0.0006931],[0.01649,-0.009117,-0.005878,-0.002767],[0.00239,-0.002031,-0.00175,-0.001244]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = -13.75
S298 (cal/mol*K) = -4.12
G298 (kcal/mol) = -12.52 |
|
|
! Library reaction: Unclassified
CH3(18)+C2H(21)(+M)=CH2(S)(24)+C2H2(22)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ 1.010e+01 -2.513e-01 -1.392e-01 -4.785e-02 /
CHEB/ 1.002e+00 2.500e-01 1.301e-01 3.668e-02 /
CHEB/ 2.774e-01 2.085e-02 1.932e-02 1.389e-02 /
CHEB/ 7.483e-02 -1.493e-02 -6.834e-03 -6.931e-04 /
CHEB/ 1.649e-02 -9.117e-03 -5.878e-03 -2.767e-03 /
CHEB/ 2.390e-03 -2.031e-03 -1.750e-03 -1.244e-03 /
|
| 396. |
+ .png) |
⇔ |
.png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +5.3 | +5.0 | +4.5 | +4.0 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +5.7 | +5.7 | +5.4 | +5.0 |
|---|
Chebyshev(coeffs=[[10.67,1.33,-0.2526,-0.02054],[-0.3924,0.5012,0.1391,-0.02542],[-0.3483,0.1184,0.06701,0.01568],[-0.1809,0.009574,0.01645,0.0121],[-0.07574,-0.01079,-0.001314,0.003744],[-0.02335,-0.008448,-0.003933,-0.0002466]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = -112.80
S298 (cal/mol*K) = -34.23
G298 (kcal/mol) = -102.60 |
|
|
! Library reaction: Unclassified
CH2(S)(24)+C2H2(22)(+M)=C#CC(199)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ 1.067e+01 1.330e+00 -2.526e-01 -2.054e-02 /
CHEB/ -3.924e-01 5.012e-01 1.391e-01 -2.542e-02 /
CHEB/ -3.483e-01 1.184e-01 6.701e-02 1.568e-02 /
CHEB/ -1.809e-01 9.574e-03 1.645e-02 1.210e-02 /
CHEB/ -7.574e-02 -1.079e-02 -1.314e-03 3.744e-03 /
CHEB/ -2.335e-02 -8.448e-03 -3.933e-03 -2.466e-04 /
|
| 397. |
.png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +8.8 | +9.5 | +9.4 | +9.2 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +9.6 | +10.4 | +10.4 | +10.2 |
|---|
Chebyshev(coeffs=[[8.38,1.609,-0.2216,-0.08257],[1.24,0.3965,0.2107,0.06585],[-0.3595,-0.006108,0.01069,0.01597],[-0.1399,-0.00909,-0.007117,-0.003328],[-0.04772,-0.01178,-0.005595,-0.001776],[-0.03509,0.003397,0.0001343,-0.001095]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = -97.23
S298 (cal/mol*K) = 29.10
G298 (kcal/mol) = -105.90 |
|
|
! Library reaction: Unclassified
CH2O2(59)(+M)=H2O(3)+CO(14)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ 8.380e+00 1.609e+00 -2.216e-01 -8.257e-02 /
CHEB/ 1.240e+00 3.965e-01 2.107e-01 6.585e-02 /
CHEB/ -3.595e-01 -6.108e-03 1.069e-02 1.597e-02 /
CHEB/ -1.399e-01 -9.090e-03 -7.117e-03 -3.328e-03 /
CHEB/ -4.772e-02 -1.178e-02 -5.595e-03 -1.776e-03 /
CHEB/ -3.509e-02 3.397e-03 1.343e-04 -1.095e-03 /
|
| 398. |
.png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +4.4 | +7.6 | +8.5 | +8.8 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +5.1 | +8.6 | +9.4 | +9.8 |
|---|
Chebyshev(coeffs=[[4.198,1.584,-0.2351,-0.08706],[5.271,0.3946,0.207,0.06225],[-0.4208,-0.001351,0.01359,0.01705],[-0.09103,-0.005111,-0.0046,-0.002069],[-0.01451,-0.01118,-0.004771,-0.001095],[-0.007594,0.00385,0.0003185,-0.001024]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = -82.37
S298 (cal/mol*K) = 39.92
G298 (kcal/mol) = -94.27 |
|
|
! Library reaction: Unclassified
C1OO1(207)(+M)=H2O(3)+CO(14)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ 4.198e+00 1.584e+00 -2.351e-01 -8.706e-02 /
CHEB/ 5.271e+00 3.946e-01 2.070e-01 6.225e-02 /
CHEB/ -4.208e-01 -1.351e-03 1.359e-02 1.705e-02 /
CHEB/ -9.103e-02 -5.111e-03 -4.600e-03 -2.069e-03 /
CHEB/ -1.451e-02 -1.118e-02 -4.771e-03 -1.095e-03 /
CHEB/ -7.594e-03 3.850e-03 3.185e-04 -1.024e-03 /
|
| 399. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -24.8 | -9.4 | -4.2 | -1.5 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -25.8 | -9.9 | -4.4 | -1.6 |
|---|
Chebyshev(coeffs=[[-16.68,-1.209,-0.1502,0.01656],[22.33,0.9136,-0.02961,-0.03927],[0.3345,0.2669,0.09187,-0.01999],[0.05932,0.01692,0.05305,0.01184],[-0.003251,-0.0302,0.008927,0.01257],[-0.0009014,-0.01958,-0.006945,0.004183]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = -9.95
S298 (cal/mol*K) = -9.96
G298 (kcal/mol) = -6.98 |
|
|
! Library reaction: Unclassified
H2O(3)+CO(14)(+M)=H2(9)+CO2(15)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -1.668e+01 -1.209e+00 -1.502e-01 1.656e-02 /
CHEB/ 2.233e+01 9.136e-01 -2.961e-02 -3.927e-02 /
CHEB/ 3.345e-01 2.669e-01 9.187e-02 -1.999e-02 /
CHEB/ 5.932e-02 1.692e-02 5.305e-02 1.184e-02 /
CHEB/ -3.251e-03 -3.020e-02 8.927e-03 1.257e-02 /
CHEB/ -9.014e-04 -1.958e-02 -6.945e-03 4.183e-03 /
|
| 400. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +7.4 | +7.5 | +7.5 | +7.4 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +7.4 | +7.5 | +7.4 | +7.4 |
|---|
Chebyshev(coeffs=[[13.32,-0.156,-0.09375,-0.03926],[0.1479,0.1806,0.1044,0.03973],[-0.05367,-0.0168,-0.004363,0.003645],[-0.02959,-0.00689,-0.00549,-0.003449],[-0.01263,-0.004162,-0.002739,-0.001424],[-0.002784,0.001626,0.000661,-1.984e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = -106.00
S298 (cal/mol*K) = 4.52
G298 (kcal/mol) = -107.35 |
|
|
! Library reaction: Unclassified
H(6)+CHO2(121)(+M)=H2O(3)+CO(14)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ 1.332e+01 -1.560e-01 -9.375e-02 -3.926e-02 /
CHEB/ 1.479e-01 1.806e-01 1.044e-01 3.973e-02 /
CHEB/ -5.367e-02 -1.680e-02 -4.363e-03 3.645e-03 /
CHEB/ -2.959e-02 -6.890e-03 -5.490e-03 -3.449e-03 /
CHEB/ -1.263e-02 -4.162e-03 -2.739e-03 -1.424e-03 /
CHEB/ -2.784e-03 1.626e-03 6.610e-04 -1.984e-05 /
|
| 401. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +6.3 | +5.7 | +5.2 | +4.9 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +6.1 | +5.6 | +5.2 | +4.9 |
|---|
Chebyshev(coeffs=[[11.82,-0.3162,-0.1641,-0.04746],[-0.7648,0.3291,0.1549,0.02971],[-0.2822,0.002868,0.01843,0.02027],[-0.1191,-0.01202,-0.006341,-0.0006336],[-0.0549,-0.00984,-0.006024,-0.002791],[-0.02213,-4.742e-05,-0.001264,-0.001582]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = -92.87
S298 (cal/mol*K) = 4.70
G298 (kcal/mol) = -94.27 |
|
|
! Library reaction: Unclassified
H(6)+CHO2(125)(+M)=H2O(3)+CO(14)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ 1.182e+01 -3.162e-01 -1.641e-01 -4.746e-02 /
CHEB/ -7.648e-01 3.291e-01 1.549e-01 2.971e-02 /
CHEB/ -2.822e-01 2.868e-03 1.843e-02 2.027e-02 /
CHEB/ -1.191e-01 -1.202e-02 -6.341e-03 -6.336e-04 /
CHEB/ -5.490e-02 -9.840e-03 -6.024e-03 -2.791e-03 /
CHEB/ -2.213e-02 -4.742e-05 -1.264e-03 -1.582e-03 /
|
| 402. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +2.1 | +2.5 | +2.1 | +1.6 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +2.1 | +2.5 | +2.1 | +1.6 |
|---|
Chebyshev(coeffs=[[7.602,-0.04104,-0.02786,-0.01483],[0.6716,0.04588,0.03089,0.01621],[-0.6792,-0.004947,-0.00304,-0.001323],[-0.228,-0.001165,-0.0008818,-0.0005525],[-0.07727,-0.0007887,-0.0005288,-0.0002758],[-0.03332,0.0007379,0.0004859,0.0002447]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = -117.58
S298 (cal/mol*K) = 1.51
G298 (kcal/mol) = -118.03 |
|
|
! Library reaction: Unclassified
O(7)+CH2O(19)(+M)=H2O(3)+CO(14)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ 7.602e+00 -4.104e-02 -2.786e-02 -1.483e-02 /
CHEB/ 6.716e-01 4.588e-02 3.089e-02 1.621e-02 /
CHEB/ -6.792e-01 -4.947e-03 -3.040e-03 -1.323e-03 /
CHEB/ -2.280e-01 -1.165e-03 -8.818e-04 -5.525e-04 /
CHEB/ -7.727e-02 -7.887e-04 -5.288e-04 -2.758e-04 /
CHEB/ -3.332e-02 7.379e-04 4.859e-04 2.447e-04 /
|
| 403. |
+ .png) |
⇔ |
.png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +5.2 | +5.1 | +5.0 | +4.8 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +5.9 | +6.0 | +6.0 | +5.8 |
|---|
Chebyshev(coeffs=[[10.96,1.7,-0.167,-0.05851],[-0.1387,0.2217,0.1087,0.02369],[-0.04197,0.02347,0.01819,0.01074],[-0.05948,-0.01117,-0.004651,5.488e-05],[-0.07937,-0.009308,-0.005436,-0.00205],[-0.06668,-0.00327,-0.002196,-0.00112]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = -80.28
S298 (cal/mol*K) = -34.28
G298 (kcal/mol) = -70.07 |
|
|
! Library reaction: Unclassified
CH3(18)+C2H(21)(+M)=C3H4(637)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ 1.096e+01 1.700e+00 -1.670e-01 -5.851e-02 /
CHEB/ -1.387e-01 2.217e-01 1.087e-01 2.369e-02 /
CHEB/ -4.197e-02 2.347e-02 1.819e-02 1.074e-02 /
CHEB/ -5.948e-02 -1.117e-02 -4.651e-03 5.488e-05 /
CHEB/ -7.937e-02 -9.308e-03 -5.436e-03 -2.050e-03 /
CHEB/ -6.668e-02 -3.270e-03 -2.196e-03 -1.120e-03 /
|
| 404. |
+ .png) |
⇔ |
.png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +3.4 | +3.8 | +3.9 | +3.8 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +3.9 | +4.6 | +4.8 | +4.7 |
|---|
Chebyshev(coeffs=[[9.274,1.333,-0.2569,-0.02612],[0.4356,0.4944,0.1339,-0.02981],[0.05437,0.1014,0.0586,0.01282],[-0.04491,-0.004029,0.009041,0.009672],[-0.07924,-0.01721,-0.005273,0.002177],[-0.06732,-0.009668,-0.004914,-0.0007863]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = -66.53
S298 (cal/mol*K) = -30.15
G298 (kcal/mol) = -57.55 |
|
|
! Library reaction: Unclassified
CH2(S)(24)+C2H2(22)(+M)=C3H4(637)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ 9.274e+00 1.333e+00 -2.569e-01 -2.612e-02 /
CHEB/ 4.356e-01 4.944e-01 1.339e-01 -2.981e-02 /
CHEB/ 5.437e-02 1.014e-01 5.860e-02 1.282e-02 /
CHEB/ -4.491e-02 -4.029e-03 9.041e-03 9.672e-03 /
CHEB/ -7.924e-02 -1.721e-02 -5.273e-03 2.177e-03 /
CHEB/ -6.732e-02 -9.668e-03 -4.914e-03 -7.863e-04 /
|
| 405. |
.png) |
⇔ |
.png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +7.6 | +9.0 | +9.3 | +9.3 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +8.4 | +9.8 | +10.2 | +10.3 |
|---|
Chebyshev(coeffs=[[7.484,1.695,-0.1595,-0.04548],[2.057,0.1794,0.06251,0.0067],[-0.1917,0.03529,0.002285,-0.0003302],[-0.05167,0.01991,-0.003315,-0.002022],[-0.04896,0.02248,0.0007795,-0.0005775],[-0.04857,0.01856,0.002449,0.0006457]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = -46.26
S298 (cal/mol*K) = -4.07
G298 (kcal/mol) = -45.05 |
|
|
! Library reaction: Unclassified
C3H4(637)(+M)=C#CC(199)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ 7.484e+00 1.695e+00 -1.595e-01 -4.548e-02 /
CHEB/ 2.057e+00 1.794e-01 6.251e-02 6.700e-03 /
CHEB/ -1.917e-01 3.529e-02 2.285e-03 -3.302e-04 /
CHEB/ -5.167e-02 1.991e-02 -3.315e-03 -2.022e-03 /
CHEB/ -4.896e-02 2.248e-02 7.795e-04 -5.775e-04 /
CHEB/ -4.857e-02 1.856e-02 2.449e-03 6.457e-04 /
|
| 406. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -22.3 | -7.7 | -2.7 | -0.1 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -22.3 | -7.7 | -2.7 | -0.1 |
|---|
Chebyshev(coeffs=[[-14.15,-0.02181,-0.01491,-0.008026],[21.24,0.008688,0.005991,0.003275],[0.2782,0.00471,0.003192,0.001694],[0.05908,-0.001129,-0.0007613,-0.0004008],[0.005487,-0.00169,-0.00113,-0.0005862],[-0.003082,-0.0007157,-0.0004766,-0.0002453]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 62.51
S298 (cal/mol*K) = -1.98
G298 (kcal/mol) = 63.10 |
|
|
! Library reaction: Unclassified
HO2(12)+CO2(15)(+M)=O(7)+CHO3(309)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -1.415e+01 -2.181e-02 -1.491e-02 -8.026e-03 /
CHEB/ 2.124e+01 8.688e-03 5.991e-03 3.275e-03 /
CHEB/ 2.782e-01 4.710e-03 3.192e-03 1.694e-03 /
CHEB/ 5.908e-02 -1.129e-03 -7.613e-04 -4.008e-04 /
CHEB/ 5.487e-03 -1.690e-03 -1.130e-03 -5.862e-04 /
CHEB/ -3.082e-03 -7.157e-04 -4.766e-04 -2.453e-04 /
|
| 407. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -61.3 | -27.1 | -15.6 | -9.9 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -61.3 | -27.1 | -15.6 | -9.9 |
|---|
Chebyshev(coeffs=[[-50.73,-0.00205,-0.001415,-0.0007755],[50.2,-0.002958,-0.002037,-0.001112],[0.08313,-0.002067,-0.00142,-0.0007718],[0.01477,-0.001322,-0.0009054,-0.0004895],[0.02869,-0.0006739,-0.0004586,-0.0002452],[-0.0161,-0.0002415,-0.0001614,-8.348e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 153.26
S298 (cal/mol*K) = 5.17
G298 (kcal/mol) = 151.72 |
|
|
! Library reaction: Unclassified
CO2(15)+CH2CO(27)(+M)=CHO3(309)+C2H(21)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -5.073e+01 -2.050e-03 -1.415e-03 -7.755e-04 /
CHEB/ 5.020e+01 -2.958e-03 -2.037e-03 -1.112e-03 /
CHEB/ 8.313e-02 -2.067e-03 -1.420e-03 -7.718e-04 /
CHEB/ 1.477e-02 -1.322e-03 -9.054e-04 -4.895e-04 /
CHEB/ 2.869e-02 -6.739e-04 -4.586e-04 -2.452e-04 /
CHEB/ -1.610e-02 -2.415e-04 -1.614e-04 -8.348e-05 /
|
| 408. |
.png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +5.0 | +7.7 | +8.3 | +8.5 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +5.7 | +8.4 | +8.8 | +8.8 |
|---|
Chebyshev(coeffs=[[4.763,1.436,-0.2104,-0.03144],[4.125,-0.3216,-0.05819,0.01809],[-0.5083,-0.1324,-0.02451,0.007951],[-0.1317,-0.09356,-0.01917,0.009686],[-0.03045,-0.06066,-0.007682,0.009835],[-0.01116,-0.0326,-0.0001153,0.007528]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 2.98
S298 (cal/mol*K) = 29.67
G298 (kcal/mol) = -5.86 |
|
|
! Library reaction: Unclassified
CHO3(309)(+M)=OH(8)+CO2(15)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ 4.763e+00 1.436e+00 -2.104e-01 -3.144e-02 /
CHEB/ 4.125e+00 -3.216e-01 -5.819e-02 1.809e-02 /
CHEB/ -5.083e-01 -1.324e-01 -2.451e-02 7.951e-03 /
CHEB/ -1.317e-01 -9.356e-02 -1.917e-02 9.686e-03 /
CHEB/ -3.045e-02 -6.066e-02 -7.682e-03 9.835e-03 /
CHEB/ -1.116e-02 -3.260e-02 -1.153e-04 7.528e-03 /
|
| 409. |
+ .png) |
⇔ |
.png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +2.7 | +4.2 | +4.7 | +4.8 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +3.7 | +5.1 | +5.6 | +5.7 |
|---|
Chebyshev(coeffs=[[9.067,1.953,-0.02698,-0.01059],[1.616,-0.07921,-0.04407,-0.01627],[0.1589,-0.04894,-0.02487,-0.007161],[-0.08498,-0.02042,-0.0075,0.0004471],[-0.09898,-0.001685,0.003069,0.00434],[-0.06304,0.006718,0.006931,0.004978]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = -104.40
S298 (cal/mol*K) = -33.27
G298 (kcal/mol) = -94.48 |
|
|
! Library reaction: Unclassified
O(7)+CHO2(125)(+M)=CHO3(309)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ 9.067e+00 1.953e+00 -2.698e-02 -1.059e-02 /
CHEB/ 1.616e+00 -7.921e-02 -4.407e-02 -1.627e-02 /
CHEB/ 1.589e-01 -4.894e-02 -2.487e-02 -7.161e-03 /
CHEB/ -8.498e-02 -2.042e-02 -7.500e-03 4.471e-04 /
CHEB/ -9.898e-02 -1.685e-03 3.069e-03 4.340e-03 /
CHEB/ -6.304e-02 6.718e-03 6.931e-03 4.978e-03 /
|
| 410. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.8 | +6.5 | +7.0 | +7.3 |
|---|
Arrhenius(A=(110000,'cm^3/(mol*s)'), n=2.5, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -21.77
S298 (cal/mol*K) = -2.70
G298 (kcal/mol) = -20.96 |
|
|
! Library reaction: Unclassified
O(7)+CH(5)=OH(8)+C(4) 1.100000e+05 2.500 0.000
|
| 411. |
+ (24).png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.5 | +6.5 | +7.1 | +7.4 |
|---|
Arrhenius(A=(220000,'cm^3/(mol*s)'), n=2.5, Ea=(1.372,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -10.85
S298 (cal/mol*K) = 4.01
G298 (kcal/mol) = -12.04 |
|
|
! Library reaction: Unclassified
O(7)+CH2(S)(24)=OH(8)+CH(5) 2.200000e+05 2.500 1.372
|
| 412. |
.png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +8.3 | +8.8 | +8.6 | +8.4 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +9.0 | +9.7 | +9.6 | +9.4 |
|---|
Chebyshev(coeffs=[[7.774,1.61,-0.2212,-0.08248],[1.048,0.3963,0.2107,0.06588],[-0.4128,-0.006434,0.01049,0.01588],[-0.1532,-0.009267,-0.007229,-0.003385],[-0.05439,-0.01179,-0.005616,-0.001796],[-0.0346,0.003401,0.0001417,-0.001091]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = -107.17
S298 (cal/mol*K) = 19.14
G298 (kcal/mol) = -112.88 |
|
|
! Library reaction: Unclassified
CH2O2(59)(+M)=H2(9)+CO2(15)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ 7.774e+00 1.610e+00 -2.212e-01 -8.248e-02 /
CHEB/ 1.048e+00 3.963e-01 2.107e-01 6.588e-02 /
CHEB/ -4.128e-01 -6.434e-03 1.049e-02 1.588e-02 /
CHEB/ -1.532e-01 -9.267e-03 -7.229e-03 -3.385e-03 /
CHEB/ -5.439e-02 -1.179e-02 -5.616e-03 -1.796e-03 /
CHEB/ -3.460e-02 3.401e-03 1.417e-04 -1.091e-03 /
|
| 413. |
.png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +3.8 | +7.0 | +7.7 | +8.0 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +4.6 | +7.9 | +8.6 | +8.9 |
|---|
Chebyshev(coeffs=[[3.593,1.585,-0.2347,-0.08696],[5.079,0.3945,0.207,0.06232],[-0.4736,-0.001543,0.01346,0.017],[-0.1036,-0.005251,-0.004689,-0.002114],[-0.02056,-0.0112,-0.004804,-0.00112],[-0.006733,0.003827,0.000307,-0.001029]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = -92.32
S298 (cal/mol*K) = 29.96
G298 (kcal/mol) = -101.24 |
|
|
! Library reaction: Unclassified
C1OO1(207)(+M)=H2(9)+CO2(15)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ 3.593e+00 1.585e+00 -2.347e-01 -8.696e-02 /
CHEB/ 5.079e+00 3.945e-01 2.070e-01 6.232e-02 /
CHEB/ -4.736e-01 -1.543e-03 1.346e-02 1.700e-02 /
CHEB/ -1.036e-01 -5.251e-03 -4.689e-03 -2.114e-03 /
CHEB/ -2.056e-02 -1.120e-02 -4.804e-03 -1.120e-03 /
CHEB/ -6.733e-03 3.827e-03 3.070e-04 -1.029e-03 /
|
| 414. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +7.2 | +7.1 | +6.9 | +6.8 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +7.1 | +7.1 | +6.9 | +6.8 |
|---|
Chebyshev(coeffs=[[13.01,-0.2051,-0.119,-0.04599],[-0.1026,0.2176,0.1188,0.03866],[-0.1093,-0.007032,0.004209,0.00945],[-0.04814,-0.00604,-0.004333,-0.002185],[-0.02615,-0.005279,-0.003327,-0.001619],[-0.00756,0.0008584,6.304e-06,-0.0004691]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = -113.02
S298 (cal/mol*K) = -15.23
G298 (kcal/mol) = -108.48 |
|
|
! Library reaction: Unclassified
OH(8)+HCO(16)(+M)=H2(9)+CO2(15)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ 1.301e+01 -2.051e-01 -1.190e-01 -4.599e-02 /
CHEB/ -1.026e-01 2.176e-01 1.188e-01 3.866e-02 /
CHEB/ -1.093e-01 -7.032e-03 4.209e-03 9.450e-03 /
CHEB/ -4.814e-02 -6.040e-03 -4.333e-03 -2.185e-03 /
CHEB/ -2.615e-02 -5.279e-03 -3.327e-03 -1.619e-03 /
CHEB/ -7.560e-03 8.584e-04 6.304e-06 -4.691e-04 /
|
| 415. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +6.9 | +6.8 | +6.7 | +6.6 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +6.8 | +6.8 | +6.7 | +6.6 |
|---|
Chebyshev(coeffs=[[12.72,-0.1559,-0.09371,-0.03925],[-0.05266,0.1805,0.1044,0.03971],[-0.1143,-0.01686,-0.004411,0.003619],[-0.04746,-0.006887,-0.00549,-0.00345],[-0.02179,-0.00414,-0.002724,-0.001416],[-0.003492,0.001638,0.00067,-1.433e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = -115.95
S298 (cal/mol*K) = -5.44
G298 (kcal/mol) = -114.33 |
|
|
! Library reaction: Unclassified
H(6)+CHO2(121)(+M)=H2(9)+CO2(15)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ 1.272e+01 -1.559e-01 -9.371e-02 -3.925e-02 /
CHEB/ -5.266e-02 1.805e-01 1.044e-01 3.971e-02 /
CHEB/ -1.143e-01 -1.686e-02 -4.411e-03 3.619e-03 /
CHEB/ -4.746e-02 -6.887e-03 -5.490e-03 -3.450e-03 /
CHEB/ -2.179e-02 -4.140e-03 -2.724e-03 -1.416e-03 /
CHEB/ -3.492e-03 1.638e-03 6.700e-04 -1.433e-05 /
|
| 416. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +5.7 | +5.0 | +4.4 | +4.0 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +5.5 | +4.9 | +4.4 | +4.0 |
|---|
Chebyshev(coeffs=[[11.19,-0.3152,-0.1637,-0.0474],[-0.9362,0.3289,0.1549,0.02984],[-0.3321,0.002265,0.01809,0.02017],[-0.1334,-0.01226,-0.006526,-0.0007463],[-0.06275,-0.009815,-0.006033,-0.00282],[-0.02239,3.371e-05,-0.001214,-0.001562]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = -102.82
S298 (cal/mol*K) = -5.26
G298 (kcal/mol) = -101.25 |
|
|
! Library reaction: Unclassified
H(6)+CHO2(125)(+M)=H2(9)+CO2(15)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ 1.119e+01 -3.152e-01 -1.637e-01 -4.740e-02 /
CHEB/ -9.362e-01 3.289e-01 1.549e-01 2.984e-02 /
CHEB/ -3.321e-01 2.265e-03 1.809e-02 2.017e-02 /
CHEB/ -1.334e-01 -1.226e-02 -6.526e-03 -7.463e-04 /
CHEB/ -6.275e-02 -9.815e-03 -6.033e-03 -2.820e-03 /
CHEB/ -2.239e-02 3.371e-05 -1.214e-03 -1.562e-03 /
|
| 417. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +1.6 | +1.8 | +1.3 | +0.8 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +1.6 | +1.8 | +1.3 | +0.8 |
|---|
Chebyshev(coeffs=[[6.995,-0.04108,-0.02788,-0.01484],[0.461,0.04587,0.03088,0.0162],[-0.7417,-0.004948,-0.003041,-0.001324],[-0.2454,-0.001164,-0.000881,-0.000552],[-0.0856,-0.0007885,-0.0005287,-0.0002757],[-0.0334,0.0007384,0.0004862,0.0002449]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = -127.53
S298 (cal/mol*K) = -8.45
G298 (kcal/mol) = -125.01 |
|
|
! Library reaction: Unclassified
O(7)+CH2O(19)(+M)=H2(9)+CO2(15)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ 6.995e+00 -4.108e-02 -2.788e-02 -1.484e-02 /
CHEB/ 4.610e-01 4.587e-02 3.088e-02 1.620e-02 /
CHEB/ -7.417e-01 -4.948e-03 -3.041e-03 -1.324e-03 /
CHEB/ -2.454e-01 -1.164e-03 -8.810e-04 -5.520e-04 /
CHEB/ -8.560e-02 -7.885e-04 -5.287e-04 -2.757e-04 /
CHEB/ -3.340e-02 7.384e-04 4.862e-04 2.449e-04 /
|
| 418. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -7.3 | -1.9 | +0.2 | +1.4 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -7.7 | -2.0 | +0.1 | +1.3 |
|---|
Chebyshev(coeffs=[[-0.4894,-0.4968,-0.1694,-0.0151],[8.066,0.4937,0.1451,-0.002847],[0.366,0.03943,0.02835,0.0113],[0.1159,-0.03684,-0.006843,0.003013],[0.04606,-0.01983,-0.007722,-0.0008997],[0.02124,-0.003554,-0.002943,-0.001148]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = -58.45
S298 (cal/mol*K) = -3.61
G298 (kcal/mol) = -57.37 |
|
|
! Library reaction: Unclassified
HO2(12)+CH2O(19)(+M)=OH(8)+CH2O2(77)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -4.894e-01 -4.968e-01 -1.694e-01 -1.510e-02 /
CHEB/ 8.066e+00 4.937e-01 1.451e-01 -2.847e-03 /
CHEB/ 3.660e-01 3.943e-02 2.835e-02 1.130e-02 /
CHEB/ 1.159e-01 -3.684e-02 -6.843e-03 3.013e-03 /
CHEB/ 4.606e-02 -1.983e-02 -7.722e-03 -8.997e-04 /
CHEB/ 2.124e-02 -3.554e-03 -2.943e-03 -1.148e-03 /
|
| 419. |
+ .png) |
⇔ |
.png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -0.1 | -0.4 | -1.2 | -2.0 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +0.9 | +0.6 | -0.2 | -1.0 |
|---|
Chebyshev(coeffs=[[5.12,1.958,-0.02829,-0.01506],[-0.3005,0.04589,0.03088,0.01619],[-0.9274,-0.004865,-0.002981,-0.001289],[-0.3243,-0.001118,-0.0008484,-0.0005339],[-0.1082,-0.0007858,-0.0005262,-0.0002739],[-0.05003,0.0007461,0.0004911,0.0002472]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = -123.94
S298 (cal/mol*K) = -31.31
G298 (kcal/mol) = -114.61 |
|
|
! Library reaction: Unclassified
O(7)+CH2O(19)(+M)=CH2O2(77)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ 5.120e+00 1.958e+00 -2.829e-02 -1.506e-02 /
CHEB/ -3.005e-01 4.589e-02 3.088e-02 1.619e-02 /
CHEB/ -9.274e-01 -4.865e-03 -2.981e-03 -1.289e-03 /
CHEB/ -3.243e-01 -1.118e-03 -8.484e-04 -5.339e-04 /
CHEB/ -1.082e-01 -7.858e-04 -5.262e-04 -2.739e-04 /
CHEB/ -5.003e-02 7.461e-04 4.911e-04 2.472e-04 /
|
| 420. |
+ (17).png) |
⇔ |
.png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +2.1 | +1.8 | +1.5 | +1.4 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +3.1 | +2.8 | +2.5 | +2.4 |
|---|
Chebyshev(coeffs=[[7.85,1.997,-0.002415,-0.001339],[-0.3285,0.002513,0.001746,0.0009674],[-0.2199,0.0001037,7.26e-05,4.067e-05],[-0.05238,1.981e-05,1.375e-05,7.603e-06],[0.01673,-8.773e-05,-6.096e-05,-3.376e-05],[-0.01237,5.964e-05,4.142e-05,2.291e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = -184.02
S298 (cal/mol*K) = -36.20
G298 (kcal/mol) = -173.24 |
|
|
! Library reaction: Unclassified
O2(2)+CH2(T)(17)(+M)=CH2O2(77)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ 7.850e+00 1.997e+00 -2.415e-03 -1.339e-03 /
CHEB/ -3.285e-01 2.513e-03 1.746e-03 9.674e-04 /
CHEB/ -2.199e-01 1.037e-04 7.260e-05 4.067e-05 /
CHEB/ -5.238e-02 1.981e-05 1.375e-05 7.603e-06 /
CHEB/ 1.673e-02 -8.773e-05 -6.096e-05 -3.376e-05 /
CHEB/ -1.237e-02 5.964e-05 4.142e-05 2.291e-05 /
|
| 421. |
.png) |
⇔ |
.png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +2.9 | +5.6 | +6.0 | +6.0 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +4.7 | +7.5 | +7.9 | +8.0 |
|---|
Chebyshev(coeffs=[[2.489,3.57,-0.2432,-0.08999],[4.333,0.3885,0.202,0.05904],[-0.6595,-0.002622,0.01273,0.01652],[-0.1856,-0.005047,-0.00455,-0.001993],[-0.04598,-0.01167,-0.004836,-0.0009519],[-0.02489,0.003812,0.0002732,-0.001025]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = -88.73
S298 (cal/mol*K) = 7.10
G298 (kcal/mol) = -90.85 |
|
|
! Library reaction: Unclassified
C1OO1(207)(+M)=CH2O2(77)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ 2.489e+00 3.570e+00 -2.432e-01 -8.999e-02 /
CHEB/ 4.333e+00 3.885e-01 2.020e-01 5.904e-02 /
CHEB/ -6.595e-01 -2.622e-03 1.273e-02 1.652e-02 /
CHEB/ -1.856e-01 -5.047e-03 -4.550e-03 -1.993e-03 /
CHEB/ -4.598e-02 -1.167e-02 -4.836e-03 -9.519e-04 /
CHEB/ -2.489e-02 3.812e-03 2.732e-04 -1.025e-03 /
|
| 422. |
.png) |
⇔ |
.png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +7.4 | +7.4 | +6.8 | +6.3 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +9.1 | +9.3 | +8.8 | +8.3 |
|---|
Chebyshev(coeffs=[[6.628,3.594,-0.2299,-0.08559],[0.2408,0.3929,0.2071,0.06313],[-0.6308,-0.004246,0.01175,0.01627],[-0.2483,-0.006955,-0.00577,-0.002659],[-0.08351,-0.01134,-0.005076,-0.001371],[-0.05286,0.003666,0.0002594,-0.001037]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = -103.59
S298 (cal/mol*K) = -3.72
G298 (kcal/mol) = -102.48 |
|
|
! Library reaction: Unclassified
CH2O2(59)(+M)=CH2O2(77)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ 6.628e+00 3.594e+00 -2.299e-01 -8.559e-02 /
CHEB/ 2.408e-01 3.929e-01 2.071e-01 6.313e-02 /
CHEB/ -6.308e-01 -4.246e-03 1.175e-02 1.627e-02 /
CHEB/ -2.483e-01 -6.955e-03 -5.770e-03 -2.659e-03 /
CHEB/ -8.351e-02 -1.134e-02 -5.076e-03 -1.371e-03 /
CHEB/ -5.286e-02 3.666e-03 2.594e-04 -1.037e-03 /
|
| 423. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +1.7 | +4.8 | +6.1 | +6.8 |
|---|
Arrhenius(A=(148945,'cm^3/(mol*s)'), n=2.664, Ea=(10.622,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -7.38
S298 (cal/mol*K) = 1.01
G298 (kcal/mol) = -7.69 |
|
|
! Library reaction: Unclassified
CHO2(121)+CH4(1)=CH2O2(77)+CH3(18) 1.489448e+05 2.664 10.622
|
| 424. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +2.5 | +5.0 | +5.8 | +6.2 |
|---|
Arrhenius(A=(1.79242e+14,'cm^3/(mol*s)'), n=-0.232, Ea=(11.76,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -6.40
S298 (cal/mol*K) = 2.01
G298 (kcal/mol) = -7.00 |
|
|
! Library reaction: Unclassified
OH(8)+CH2O2(77)=H2O(3)+CHO2(121) 1.792420e+14 -0.232 11.760
|
| 425. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +1.2 | +3.9 | +5.0 | +5.7 |
|---|
Arrhenius(A=(21393.1,'cm^3/(mol*s)'), n=2.516, Ea=(8.944,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -1.76
S298 (cal/mol*K) = -0.61
G298 (kcal/mol) = -1.58 |
|
|
! Library reaction: Unclassified
CHO2(121)+CH3(18)=CH2(T)(17)+CH2O2(77) 2.139306e+04 2.516 8.944
|
| 426. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.1 | +5.8 | +5.7 | +5.6 |
|---|
Arrhenius(A=(4.8972e+14,'cm^3/(mol*s)'), n=-0.947, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -63.20
S298 (cal/mol*K) = -6.61
G298 (kcal/mol) = -61.23 |
|
|
! Library reaction: Unclassified
HO2(12)+CHO2(121)=O2(2)+CH2O2(77) 4.897200e+14 -0.947 0.000
|
| 427. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +2.7 | +4.6 | +5.3 | +5.7 |
|---|
Arrhenius(A=(9.67478e+07,'cm^3/(mol*s)'), n=1.353, Ea=(6.813,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -9.56
S298 (cal/mol*K) = -6.35
G298 (kcal/mol) = -7.66 |
|
|
! Library reaction: Unclassified
OH(8)+CHO2(121)=O(7)+CH2O2(77) 9.674780e+07 1.353 6.813
|
| 428. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +1.8 | +4.5 | +5.6 | +6.1 |
|---|
Arrhenius(A=(6.49032e+08,'cm^3/(mol*s)'), n=1.349, Ea=(10.585,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -8.16
S298 (cal/mol*K) = -4.69
G298 (kcal/mol) = -6.76 |
|
|
! Library reaction: Unclassified
H2(9)+CHO2(121)=H(6)+CH2O2(77) 6.490320e+08 1.349 10.585
|
| 429. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.7 | +5.0 | +5.1 | +5.2 |
|---|
Arrhenius(A=(2.04e+11,'cm^3/(mol*s)'), n=0, Ea=(1.394,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -24.06
S298 (cal/mol*K) = 0.44
G298 (kcal/mol) = -24.19 |
|
|
! Library reaction: Unclassified
CHO2(121)+CH2O(19)=HCO(16)+CH2O2(77) 2.040000e+11 0.000 1.394
|
| 430. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +2.1 | +4.9 | +6.0 | +6.7 |
|---|
Arrhenius(A=(16690,'cm^3/(mol*s)'), n=2.865, Ea=(8.866,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -1.92
S298 (cal/mol*K) = 2.55
G298 (kcal/mol) = -2.68 |
|
|
! Library reaction: Unclassified
CHO2(121)+C2H4(29)=CH2O2(77)+C2H3(28) 1.669000e+04 2.865 8.866
|
| 431. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.7 | +6.2 | +7.0 | +7.6 |
|---|
Arrhenius(A=(0.103817,'cm^3/(mol*s)'), n=4.437, Ea=(0.736,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -11.61
S298 (cal/mol*K) = 2.41
G298 (kcal/mol) = -12.33 |
|
|
! Library reaction: Unclassified
CHO2(121)+C2H6(30)=CH2O2(77)+C2H5(31) 1.038166e-01 4.437 0.736
|
| 432. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +8.5 | +7.5 | +6.9 | +6.5 |
|---|
Arrhenius(A=(2.48e+23,'cm^3/(mol*s)'), n=-3.29, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -96.68
S298 (cal/mol*K) = -7.28
G298 (kcal/mol) = -94.51 |
|
|
! Library reaction: Unclassified
HCO(16)+CHO2(121)=CO(14)+CH2O2(77) 2.480000e+23 -3.290 0.000
|
| 433. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.9 | +7.4 | +7.8 | +8.0 |
|---|
Arrhenius(A=(4.99056e+07,'cm^3/(mol*s)'), n=1.91, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -76.60
S298 (cal/mol*K) = -8.71
G298 (kcal/mol) = -74.01 |
|
|
! Library reaction: Unclassified
CHO2(121)+C2H3(28)=CH2O2(77)+C2H2(22) 4.990560e+07 1.910 0.000
|
| 434. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.9 | +6.0 | +6.0 | +6.0 |
|---|
Arrhenius(A=(1.21e+12,'cm^3/(mol*s)'), n=-0, Ea=(0.443,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -20.97
S298 (cal/mol*K) = -2.08
G298 (kcal/mol) = -20.35 |
|
|
! Library reaction: Unclassified
CH2O2(77)+C2H(21)=CHO2(121)+C2H2(22) 1.210000e+12 -0.000 0.443
|
| 435. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.9 | +6.1 | +6.2 | +6.3 |
|---|
Arrhenius(A=(2.17548e+10,'cm^3/(mol*s)'), n=0.59, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -124.10
S298 (cal/mol*K) = -10.13
G298 (kcal/mol) = -121.08 |
|
|
! Library reaction: Unclassified
CHO2(121)+CHO2(121)=CO2(15)+CH2O2(77) 2.175480e+10 0.590 0.000
|
| 436. |
+ .png) |
⇔ |
.png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +5.8 | +5.1 | +4.5 | +4.1 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +6.7 | +6.1 | +5.5 | +5.1 |
|---|
Chebyshev(coeffs=[[11.34,1.84,-0.096,-0.04015],[-0.9857,0.181,0.1043,0.03931],[-0.3719,-0.01513,-0.003229,0.004231],[-0.1547,-0.006133,-0.004901,-0.003072],[-0.05369,-0.004147,-0.002687,-0.001359],[-0.02324,0.00149,0.0005629,-7.325e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = -112.36
S298 (cal/mol*K) = -28.30
G298 (kcal/mol) = -103.93 |
|
|
! Library reaction: Unclassified
H(6)+CHO2(121)(+M)=CH2O2(77)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ 1.134e+01 1.840e+00 -9.600e-02 -4.015e-02 /
CHEB/ -9.857e-01 1.810e-01 1.043e-01 3.931e-02 /
CHEB/ -3.719e-01 -1.513e-02 -3.229e-03 4.231e-03 /
CHEB/ -1.547e-01 -6.133e-03 -4.901e-03 -3.072e-03 /
CHEB/ -5.369e-02 -4.147e-03 -2.687e-03 -1.359e-03 /
CHEB/ -2.324e-02 1.490e-03 5.629e-04 -7.325e-05 /
|
| 437. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.8 | +5.8 | +6.2 | +6.3 |
|---|
Arrhenius(A=(2.21748e+13,'cm^3/(mol*s)'), n=-0.143, Ea=(5,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -19.53
S298 (cal/mol*K) = 1.82
G298 (kcal/mol) = -20.08 |
|
|
! Library reaction: Unclassified
OH(8)+CH2O2(77)=H2O(3)+CHO2(125) 2.217480e+13 -0.143 5.000
|
| 438. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +3.0 | +4.8 | +5.5 | +6.0 |
|---|
Arrhenius(A=(4816.5,'cm^3/(mol*s)'), n=2.67, Ea=(4.291,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -4.97
S298 (cal/mol*K) = 4.51
G298 (kcal/mol) = -6.32 |
|
|
! Library reaction: Unclassified
H(6)+CH2O2(77)=H2(9)+CHO2(125) 4.816500e+03 2.670 4.291
|
| 439. |
.png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -15.1 | -0.8 | +3.6 | +5.6 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -15.1 | -0.7 | +4.0 | +6.1 |
|---|
Chebyshev(coeffs=[[-13.32,0.3451,-0.06542,0.003656],[20.39,0.5695,-0.08735,-0.002465],[-0.2106,0.3302,-0.01614,-0.01187],[-0.199,0.1365,0.01962,-0.008243],[-0.1015,0.03757,0.01971,-0.0005793],[-0.04474,0.003446,0.009012,0.00279]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 6.36
S298 (cal/mol*K) = 32.82
G298 (kcal/mol) = -3.42 |
|
|
! Library reaction: Unclassified
CH2O2(77)(+M)=H2O(3)+CO(14)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -1.332e+01 3.451e-01 -6.542e-02 3.656e-03 /
CHEB/ 2.039e+01 5.695e-01 -8.735e-02 -2.465e-03 /
CHEB/ -2.106e-01 3.302e-01 -1.614e-02 -1.187e-02 /
CHEB/ -1.990e-01 1.365e-01 1.962e-02 -8.243e-03 /
CHEB/ -1.015e-01 3.757e-02 1.971e-02 -5.793e-04 /
CHEB/ -4.474e-02 3.446e-03 9.012e-03 2.790e-03 /
|
| 440. |
.png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -17.8 | -2.5 | +2.2 | +4.2 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -17.8 | -2.2 | +2.7 | +4.9 |
|---|
Chebyshev(coeffs=[[-16.16,0.6089,-0.1508,0.02091],[22.06,0.7523,-0.08541,-0.02743],[-0.3645,0.2863,0.04371,-0.02943],[-0.2143,0.07371,0.04526,-0.003759],[-0.09812,0.006349,0.02018,0.005853],[-0.04221,-0.005144,0.003788,0.004809]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = -3.59
S298 (cal/mol*K) = 22.86
G298 (kcal/mol) = -10.40 |
|
|
! Library reaction: Unclassified
CH2O2(77)(+M)=H2(9)+CO2(15)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -1.616e+01 6.089e-01 -1.508e-01 2.091e-02 /
CHEB/ 2.206e+01 7.523e-01 -8.541e-02 -2.743e-02 /
CHEB/ -3.645e-01 2.863e-01 4.371e-02 -2.943e-02 /
CHEB/ -2.143e-01 7.371e-02 4.526e-02 -3.759e-03 /
CHEB/ -9.812e-02 6.349e-03 2.018e-02 5.853e-03 /
CHEB/ -4.221e-02 -5.144e-03 3.788e-03 4.809e-03 /
|
| 441. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +0.9 | +0.3 | -0.7 | -1.5 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +0.9 | +0.3 | -0.7 | -1.5 |
|---|
Chebyshev(coeffs=[[6.072,-0.04028,-0.02735,-0.01456],[-0.765,0.04575,0.03082,0.01618],[-0.9496,-0.005124,-0.003165,-0.001395],[-0.3033,-0.001251,-0.0009412,-0.0005856],[-0.1026,-0.0007967,-0.0005352,-0.00028],[-0.04191,0.0007275,0.0004793,0.0002416]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = -24.71
S298 (cal/mol*K) = -3.19
G298 (kcal/mol) = -23.76 |
|
|
! Library reaction: Unclassified
O(7)+CH2O(19)(+M)=H(6)+CHO2(125)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ 6.072e+00 -4.028e-02 -2.735e-02 -1.456e-02 /
CHEB/ -7.650e-01 4.575e-02 3.082e-02 1.618e-02 /
CHEB/ -9.496e-01 -5.124e-03 -3.165e-03 -1.395e-03 /
CHEB/ -3.033e-01 -1.251e-03 -9.412e-04 -5.856e-04 /
CHEB/ -1.026e-01 -7.967e-04 -5.352e-04 -2.800e-04 /
CHEB/ -4.191e-02 7.275e-04 4.793e-04 2.416e-04 /
|
| 442. |
+ .png) |
⇔ |
.png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +6.3 | +5.6 | +5.1 | +4.7 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +7.2 | +6.6 | +6.1 | +5.7 |
|---|
Chebyshev(coeffs=[[11.85,1.791,-0.1215,-0.04695],[-0.9422,0.2163,0.1176,0.03769],[-0.3284,-0.005864,0.004884,0.009687],[-0.1395,-0.005016,-0.003614,-0.001781],[-0.05303,-0.004888,-0.003022,-0.001421],[-0.02521,0.0009081,4.773e-05,-0.0004384]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = -109.44
S298 (cal/mol*K) = -38.09
G298 (kcal/mol) = -98.09 |
|
|
! Library reaction: Unclassified
OH(8)+HCO(16)(+M)=CH2O2(77)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ 1.185e+01 1.791e+00 -1.215e-01 -4.695e-02 /
CHEB/ -9.422e-01 2.163e-01 1.176e-01 3.769e-02 /
CHEB/ -3.284e-01 -5.864e-03 4.884e-03 9.687e-03 /
CHEB/ -1.395e-01 -5.016e-03 -3.614e-03 -1.781e-03 /
CHEB/ -5.303e-02 -4.888e-03 -3.022e-03 -1.421e-03 /
CHEB/ -2.521e-02 9.081e-04 4.773e-05 -4.384e-04 /
|
| 443. |
.png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +7.2 | +8.5 | +8.8 | +8.9 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +8.0 | +9.4 | +9.8 | +9.9 |
|---|
Chebyshev(coeffs=[[7.09,1.683,-0.1844,-0.0725],[2.063,0.3567,0.1974,0.06836],[-0.08632,-0.02847,-0.004627,0.008717],[-0.06822,-0.01546,-0.01138,-0.005975],[-0.03544,-0.007551,-0.004372,-0.002094],[-0.03478,0.003856,0.001258,-0.000196]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 5.85
S298 (cal/mol*K) = 34.37
G298 (kcal/mol) = -4.39 |
|
|
! Library reaction: Unclassified
CH2O2(59)(+M)=OH(8)+HCO(16)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ 7.090e+00 1.683e+00 -1.844e-01 -7.250e-02 /
CHEB/ 2.063e+00 3.567e-01 1.974e-01 6.836e-02 /
CHEB/ -8.632e-02 -2.847e-02 -4.627e-03 8.717e-03 /
CHEB/ -6.822e-02 -1.546e-02 -1.138e-02 -5.975e-03 /
CHEB/ -3.544e-02 -7.551e-03 -4.372e-03 -2.094e-03 /
CHEB/ -3.478e-02 3.856e-03 1.258e-03 -1.960e-04 /
|
| 444. |
+ .png) |
⇔ |
.png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +0.4 | +0.1 | +0.2 | +0.4 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +1.2 | +1.0 | +1.2 | +1.4 |
|---|
Chebyshev(coeffs=[[6.201,1.66,-0.1966,-0.0765],[0.004713,0.367,0.201,0.06778],[0.1357,-0.01971,0.001149,0.01143],[0.1269,-0.01351,-0.00991,-0.004997],[0.05983,-0.009072,-0.005006,-0.002162],[0.02345,0.003326,0.000737,-0.0005362]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = -20.71
S298 (cal/mol*K) = -45.19
G298 (kcal/mol) = -7.24 |
|
|
! Library reaction: Unclassified
OH(8)+HCO(16)(+M)=C1OO1(207)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ 6.201e+00 1.660e+00 -1.966e-01 -7.650e-02 /
CHEB/ 4.713e-03 3.670e-01 2.010e-01 6.778e-02 /
CHEB/ 1.357e-01 -1.971e-02 1.149e-03 1.143e-02 /
CHEB/ 1.269e-01 -1.351e-02 -9.910e-03 -4.997e-03 /
CHEB/ 5.983e-02 -9.072e-03 -5.006e-03 -2.162e-03 /
CHEB/ 2.345e-02 3.326e-03 7.370e-04 -5.362e-04 /
|
| 445. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +6.5 | +7.1 | +7.4 | +7.5 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +6.5 | +7.1 | +7.4 | +7.5 |
|---|
Chebyshev(coeffs=[[12.65,-0.1449,-0.08755,-0.03709],[0.8253,0.1741,0.1017,0.03966],[0.1273,-0.02161,-0.00783,0.001692],[0.01374,-0.007347,-0.00601,-0.003925],[-0.007869,-0.003239,-0.002165,-0.001169],[-0.002146,0.002046,0.001019,0.0002248]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = -2.92
S298 (cal/mol*K) = 9.79
G298 (kcal/mol) = -5.84 |
|
|
! Library reaction: Unclassified
H(6)+CHO2(121)(+M)=OH(8)+HCO(16)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ 1.265e+01 -1.449e-01 -8.755e-02 -3.709e-02 /
CHEB/ 8.253e-01 1.741e-01 1.017e-01 3.966e-02 /
CHEB/ 1.273e-01 -2.161e-02 -7.830e-03 1.692e-03 /
CHEB/ 1.374e-02 -7.347e-03 -6.010e-03 -3.925e-03 /
CHEB/ -7.869e-03 -3.239e-03 -2.165e-03 -1.169e-03 /
CHEB/ -2.146e-03 2.046e-03 1.019e-03 2.248e-04 /
|
| 446. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +5.2 | +4.5 | +4.2 | +3.9 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +5.1 | +4.5 | +4.2 | +3.9 |
|---|
Chebyshev(coeffs=[[10.9,-0.1941,-0.1128,-0.04375],[-0.9134,0.2175,0.12,0.04031],[-0.1683,-0.01242,0.000841,0.007974],[-0.06118,-0.00896,-0.006459,-0.003448],[-0.03194,-0.00565,-0.003711,-0.001945],[-0.01406,0.001262,0.0002749,-0.0003363]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = -10.21
S298 (cal/mol*K) = -9.98
G298 (kcal/mol) = -7.23 |
|
|
! Library reaction: Unclassified
OH(8)+HCO(16)(+M)=H(6)+CHO2(125)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ 1.090e+01 -1.941e-01 -1.128e-01 -4.375e-02 /
CHEB/ -9.134e-01 2.175e-01 1.200e-01 4.031e-02 /
CHEB/ -1.683e-01 -1.242e-02 8.410e-04 7.974e-03 /
CHEB/ -6.118e-02 -8.960e-03 -6.459e-03 -3.448e-03 /
CHEB/ -3.194e-02 -5.650e-03 -3.711e-03 -1.945e-03 /
CHEB/ -1.406e-02 1.262e-03 2.749e-04 -3.363e-04 /
|
| 448. |
+ (17).png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +4.7 | +3.8 | +3.3 | +3.0 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +4.6 | +3.8 | +3.3 | +3.0 |
|---|
Chebyshev(coeffs=[[10.23,-0.003458,-0.002404,-0.001333],[-1.019,0.002522,0.001753,0.0009709],[-0.3453,0.0001061,7.423e-05,4.157e-05],[-0.07862,2.072e-05,1.439e-05,7.955e-06],[0.0005533,-8.689e-05,-6.038e-05,-3.343e-05],[-0.01424,5.988e-05,4.159e-05,2.301e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = -84.79
S298 (cal/mol*K) = -8.08
G298 (kcal/mol) = -82.39 |
|
|
! Library reaction: Unclassified
O2(2)+CH2(T)(17)(+M)=H(6)+CHO2(125)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ 1.023e+01 -3.458e-03 -2.404e-03 -1.333e-03 /
CHEB/ -1.019e+00 2.522e-03 1.753e-03 9.709e-04 /
CHEB/ -3.453e-01 1.061e-04 7.423e-05 4.157e-05 /
CHEB/ -7.862e-02 2.072e-05 1.439e-05 7.955e-06 /
CHEB/ 5.533e-04 -8.689e-05 -6.038e-05 -3.343e-05 /
CHEB/ -1.424e-02 5.988e-05 4.159e-05 2.301e-05 /
|
| 449. |
.png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +1.8 | +4.2 | +4.6 | +4.8 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +2.5 | +5.1 | +5.6 | +5.7 |
|---|
Chebyshev(coeffs=[[1.38,1.623,-0.2143,-0.08006],[4.093,0.3968,0.2123,0.06761],[-0.5542,-0.009951,0.00834,0.01504],[-0.1045,-0.01205,-0.00899,-0.004258],[-0.01641,-0.01237,-0.006208,-0.002225],[-0.009598,0.003243,0.000103,-0.001097]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 10.50
S298 (cal/mol*K) = 35.21
G298 (kcal/mol) = 0.01 |
|
|
! Library reaction: Unclassified
C1OO1(207)(+M)=H(6)+CHO2(125)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ 1.380e+00 1.623e+00 -2.143e-01 -8.006e-02 /
CHEB/ 4.093e+00 3.968e-01 2.123e-01 6.761e-02 /
CHEB/ -5.542e-01 -9.951e-03 8.340e-03 1.504e-02 /
CHEB/ -1.045e-01 -1.205e-02 -8.990e-03 -4.258e-03 /
CHEB/ -1.641e-02 -1.237e-02 -6.208e-03 -2.225e-03 /
CHEB/ -9.598e-03 3.243e-03 1.030e-04 -1.097e-03 /
|
| 450. |
.png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +6.2 | +6.2 | +5.8 | +5.4 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +7.0 | +7.1 | +6.8 | +6.4 |
|---|
Chebyshev(coeffs=[[5.657,1.647,-0.201,-0.07577],[0.1722,0.3901,0.211,0.0692],[-0.4611,-0.02105,0.001429,0.01211],[-0.1584,-0.017,-0.01223,-0.005952],[-0.06198,-0.01147,-0.006117,-0.002511],[-0.0456,0.004184,0.0008441,-0.0007045]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = -4.36
S298 (cal/mol*K) = 24.39
G298 (kcal/mol) = -11.63 |
|
|
! Library reaction: Unclassified
CH2O2(59)(+M)=H(6)+CHO2(125)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ 5.657e+00 1.647e+00 -2.010e-01 -7.577e-02 /
CHEB/ 1.722e-01 3.901e-01 2.110e-01 6.920e-02 /
CHEB/ -4.611e-01 -2.105e-02 1.429e-03 1.211e-02 /
CHEB/ -1.584e-01 -1.700e-02 -1.223e-02 -5.952e-03 /
CHEB/ -6.198e-02 -1.147e-02 -6.117e-03 -2.511e-03 /
CHEB/ -4.560e-02 4.184e-03 8.441e-04 -7.045e-04 /
|
| 451. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +5.3 | +4.7 | +4.3 | +4.1 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +5.3 | +4.7 | +4.3 | +4.1 |
|---|
Chebyshev(coeffs=[[11.04,-0.1475,-0.08889,-0.03746],[-0.8454,0.1772,0.1032,0.03998],[-0.1848,-0.02111,-0.007355,0.002046],[-0.06836,-0.007884,-0.006336,-0.004056],[-0.03412,-0.00358,-0.002399,-0.001298],[-0.01229,0.002066,0.001012,0.0002029]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = -13.13
S298 (cal/mol*K) = -0.18
G298 (kcal/mol) = -13.08 |
|
|
! Library reaction: Unclassified
H(6)+CHO2(121)(+M)=H(6)+CHO2(125)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ 1.104e+01 -1.475e-01 -8.889e-02 -3.746e-02 /
CHEB/ -8.454e-01 1.772e-01 1.032e-01 3.998e-02 /
CHEB/ -1.848e-01 -2.111e-02 -7.355e-03 2.046e-03 /
CHEB/ -6.836e-02 -7.884e-03 -6.336e-03 -4.056e-03 /
CHEB/ -3.412e-02 -3.580e-03 -2.399e-03 -1.298e-03 /
CHEB/ -1.229e-02 2.066e-03 1.012e-03 2.029e-04 /
|
| 452. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.1 | +5.1 | +5.7 | +6.1 |
|---|
Arrhenius(A=(18.6605,'cm^3/(mol*s)'), n=3.288, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -50.07
S298 (cal/mol*K) = -6.43
G298 (kcal/mol) = -48.15 |
|
|
! Library reaction: Unclassified
HO2(12)+CHO2(125)=O2(2)+CH2O2(77) 1.866050e+01 3.288 0.000
|
| 453. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.0 | +7.0 | +7.0 | +7.0 |
|---|
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -83.55
S298 (cal/mol*K) = -7.10
G298 (kcal/mol) = -81.43 |
|
|
! Library reaction: Unclassified
HCO(16)+CHO2(125)=CO(14)+CH2O2(77) 1.000000e+13 0.000 0.000
|
| 454. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.7 | +7.2 | +7.6 | +7.8 |
|---|
MultiArrhenius(arrhenius=[Arrhenius(A=(3.06608e+07,'cm^3/(mol*s)'), n=1.91, Ea=(0,'kcal/mol'), T0=(1,'K')), Arrhenius(A=(9.661e+09,'cm^3/(mol*s)'), n=0.617, Ea=(0,'kcal/mol'), T0=(1,'K'))]) |
|
H298 (kcal/mol) = -110.97
S298 (cal/mol*K) = -9.95
G298 (kcal/mol) = -108.01 |
|
|
! Library reaction: Unclassified
CHO2(125)+CHO2(121)=CO2(15)+CH2O2(77) 3.066080e+07 1.910 0.000
DUPLICATE
! Library reaction: Unclassified
CHO2(125)+CHO2(121)=CO2(15)+CH2O2(77) 9.661000e+09 0.617 0.000
DUPLICATE
|
| 455. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.7 | +6.7 | +6.7 | +6.7 |
|---|
Arrhenius(A=(4.82e+12,'cm^3/(mol*s)'), n=-0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -97.84
S298 (cal/mol*K) = -9.77
G298 (kcal/mol) = -94.93 |
|
|
! Library reaction: Unclassified
CHO2(125)+CHO2(125)=CO2(15)+CH2O2(77) 4.820000e+12 -0.000 0.000
|
| 457. |
+ .png) |
⇔ |
.png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +5.2 | +3.8 | +2.7 | +2.0 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +6.0 | +4.7 | +3.7 | +3.0 |
|---|
Chebyshev(coeffs=[[10.35,1.673,-0.1694,-0.04897],[-1.955,0.3264,0.1517,0.0272],[-0.6154,0.006948,0.02044,0.02058],[-0.2437,-0.008767,-0.004133,0.0005156],[-0.09398,-0.0088,-0.005117,-0.002132],[-0.0409,-0.0001423,-0.001245,-0.001484]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = -99.23
S298 (cal/mol*K) = -28.12
G298 (kcal/mol) = -90.85 |
|
|
! Library reaction: Unclassified
H(6)+CHO2(125)(+M)=CH2O2(77)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ 1.035e+01 1.673e+00 -1.694e-01 -4.897e-02 /
CHEB/ -1.955e+00 3.264e-01 1.517e-01 2.720e-02 /
CHEB/ -6.154e-01 6.948e-03 2.044e-02 2.058e-02 /
CHEB/ -2.437e-01 -8.767e-03 -4.133e-03 5.156e-04 /
CHEB/ -9.398e-02 -8.800e-03 -5.117e-03 -2.132e-03 /
CHEB/ -4.090e-02 -1.423e-04 -1.245e-03 -1.484e-03 /
|
| 458. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -45.4 | -18.0 | -8.8 | -4.3 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -45.5 | -18.0 | -8.9 | -4.3 |
|---|
Chebyshev(coeffs=[[-35.77,-0.2006,-0.1217,-0.05197],[40.14,0.1333,0.07346,0.02425],[0.06265,-0.01609,-0.005896,0.001097],[-0.01085,-0.009378,-0.005616,-0.002247],[-0.002523,0.00799,0.004394,0.001428],[0.002668,0.01089,0.006617,0.002814]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 124.10
S298 (cal/mol*K) = 10.13
G298 (kcal/mol) = 121.08 |
|
|
! Library reaction: Unclassified
CO2(15)+CH2O2(77)(+M)=CHO2(121)+CHO2(121)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -3.577e+01 -2.006e-01 -1.217e-01 -5.197e-02 /
CHEB/ 4.014e+01 1.333e-01 7.346e-02 2.425e-02 /
CHEB/ 6.265e-02 -1.609e-02 -5.896e-03 1.097e-03 /
CHEB/ -1.085e-02 -9.378e-03 -5.616e-03 -2.247e-03 /
CHEB/ -2.523e-03 7.990e-03 4.394e-03 1.428e-03 /
CHEB/ 2.668e-03 1.089e-02 6.617e-03 2.814e-03 /
|
| 459. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.1 | +7.7 | +8.0 | +8.3 |
|---|
Arrhenius(A=(9.19824e+07,'cm^3/(mol*s)'), n=1.91, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -76.32
S298 (cal/mol*K) = -6.54
G298 (kcal/mol) = -74.37 |
|
|
! Library reaction: Unclassified
CHO2(121)+C2H5(31)=CH2O2(77)+C2H4(29) 9.198240e+07 1.910 0.000
|
| 460. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.9 | +6.9 | +6.9 | +6.9 |
|---|
Arrhenius(A=(8.67e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -63.19
S298 (cal/mol*K) = -6.35
G298 (kcal/mol) = -61.30 |
|
|
! Library reaction: Unclassified
CHO2(125)+C2H5(31)=CH2O2(77)+C2H4(29) 8.670000e+12 0.000 0.000
|
| 461. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.8 | +6.8 | +6.8 | +6.8 |
|---|
Arrhenius(A=(5.78e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -63.47
S298 (cal/mol*K) = -8.52
G298 (kcal/mol) = -60.93 |
|
|
! Library reaction: Unclassified
CHO2(125)+C2H3(28)=CH2O2(77)+C2H2(22) 5.780000e+12 0.000 0.000
|
| 462. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -39.1 | -14.7 | -6.6 | -2.6 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -39.3 | -14.8 | -6.6 | -2.6 |
|---|
Chebyshev(coeffs=[[-30.03,-0.325,-0.1765,-0.05772],[35.85,0.2491,0.1171,0.02075],[0.01668,0.01345,0.01519,0.01172],[-0.03683,-0.02291,-0.01052,-0.001149],[-0.02251,-0.01414,-0.008603,-0.00354],[-0.008096,-0.00194,-0.001902,-0.001485]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 110.97
S298 (cal/mol*K) = 9.95
G298 (kcal/mol) = 108.01 |
|
|
! Library reaction: Unclassified
CO2(15)+CH2O2(77)(+M)=CHO2(125)+CHO2(121)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -3.003e+01 -3.250e-01 -1.765e-01 -5.772e-02 /
CHEB/ 3.585e+01 2.491e-01 1.171e-01 2.075e-02 /
CHEB/ 1.668e-02 1.345e-02 1.519e-02 1.172e-02 /
CHEB/ -3.683e-02 -2.291e-02 -1.052e-02 -1.149e-03 /
CHEB/ -2.251e-02 -1.414e-02 -8.603e-03 -3.540e-03 /
CHEB/ -8.096e-03 -1.940e-03 -1.902e-03 -1.485e-03 /
|
| 463. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -37.5 | -14.1 | -6.4 | -2.5 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -37.8 | -14.2 | -6.4 | -2.5 |
|---|
Chebyshev(coeffs=[[-28.59,-0.3674,-0.1923,-0.057],[34.38,0.2801,0.124,0.01515],[0.01179,0.01839,0.01909,0.01333],[-0.03369,-0.02498,-0.01041,0.0001017],[-0.02107,-0.01578,-0.009293,-0.003445],[-0.006895,-0.00226,-0.002254,-0.001748]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 106.46
S298 (cal/mol*K) = 8.42
G298 (kcal/mol) = 103.95 |
|
|
! Library reaction: Unclassified
CO2(15)+CH2O2(77)(+M)=HCO(16)+CHO3(309)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -2.859e+01 -3.674e-01 -1.923e-01 -5.700e-02 /
CHEB/ 3.438e+01 2.801e-01 1.240e-01 1.515e-02 /
CHEB/ 1.179e-02 1.839e-02 1.909e-02 1.333e-02 /
CHEB/ -3.369e-02 -2.498e-02 -1.041e-02 1.017e-04 /
CHEB/ -2.107e-02 -1.578e-02 -9.293e-03 -3.445e-03 /
CHEB/ -6.895e-03 -2.260e-03 -2.254e-03 -1.748e-03 /
|
| 464. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -23.7 | -7.4 | -2.1 | +0.4 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -23.7 | -7.4 | -2.1 | +0.4 |
|---|
Chebyshev(coeffs=[[-15.77,-0.001392,-0.000967,-0.0005351],[24.03,0.001252,0.0008692,0.0004803],[-0.2595,4.616e-05,3.246e-05,1.832e-05],[-0.09058,-0.0001035,-7.181e-05,-3.968e-05],[-0.03,-6.22e-05,-4.327e-05,-2.401e-05],[-0.01012,-1.168e-05,-8.172e-06,-4.573e-06]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 77.04
S298 (cal/mol*K) = 14.63
G298 (kcal/mol) = 72.68 |
|
|
! Library reaction: Unclassified
H(6)+C#CC(199)(+M)=CH2(S)(24)+C2H3(28)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -1.577e+01 -1.392e-03 -9.670e-04 -5.351e-04 /
CHEB/ 2.403e+01 1.252e-03 8.692e-04 4.803e-04 /
CHEB/ -2.595e-01 4.616e-05 3.246e-05 1.832e-05 /
CHEB/ -9.058e-02 -1.035e-04 -7.181e-05 -3.968e-05 /
CHEB/ -3.000e-02 -6.220e-05 -4.327e-05 -2.401e-05 /
CHEB/ -1.012e-02 -1.168e-05 -8.172e-06 -4.573e-06 /
|
| 465. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -49.1 | -22.9 | -14.3 | -10.0 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -49.1 | -22.9 | -14.3 | -10.0 |
|---|
Chebyshev(coeffs=[[-39.57,-7.687e-07,-5.345e-07,-2.963e-07],[38.23,5.843e-07,4.06e-07,2.248e-07],[-0.006334,-1.299e-07,-9.026e-08,-4.997e-08],[-0.03595,1.812e-08,1.264e-08,7.042e-09],[-0.02278,3.306e-08,2.301e-08,1.278e-08],[-0.01133,3.28e-08,2.283e-08,1.267e-08]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 118.38
S298 (cal/mol*K) = -3.42
G298 (kcal/mol) = 119.40 |
|
|
! Library reaction: Unclassified
CO(14)+HCO(16)(+M)=O(7)+HCCO(20)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -3.957e+01 -7.687e-07 -5.345e-07 -2.963e-07 /
CHEB/ 3.823e+01 5.843e-07 4.060e-07 2.248e-07 /
CHEB/ -6.334e-03 -1.299e-07 -9.026e-08 -4.997e-08 /
CHEB/ -3.595e-02 1.812e-08 1.264e-08 7.042e-09 /
CHEB/ -2.278e-02 3.306e-08 2.301e-08 1.278e-08 /
CHEB/ -1.133e-02 3.280e-08 2.283e-08 1.267e-08 /
|
| 466. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.1 | +7.7 | +8.0 | +8.3 |
|---|
Arrhenius(A=(9.19824e+07,'cm^3/(mol*s)'), n=1.91, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -91.37
S298 (cal/mol*K) = -4.59
G298 (kcal/mol) = -90.00 |
|
|
! Library reaction: Unclassified
CHO2(121)+CH3O(26)=CH2O(19)+CH2O2(77) 9.198240e+07 1.910 0.000
|
| 467. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.9 | +7.9 | +7.9 | +7.9 |
|---|
Arrhenius(A=(7.23e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -78.24
S298 (cal/mol*K) = -4.40
G298 (kcal/mol) = -76.93 |
|
|
! Library reaction: Unclassified
CHO2(125)+CH3O(26)=CH2O(19)+CH2O2(77) 7.230000e+13 0.000 0.000
|
| 468. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -28.7 | -10.6 | -4.6 | -1.7 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -29.7 | -11.2 | -4.9 | -1.9 |
|---|
Chebyshev(coeffs=[[-20.26,-1.271,-0.1927,0.02674],[26.02,0.7537,-0.05118,-0.05119],[0.2705,0.2488,0.05783,-0.02675],[-0.03157,0.01979,0.04816,0.00535],[-0.05661,-0.02914,0.0149,0.01238],[-0.028,-0.01318,-0.002403,0.005552]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = -0.79
S298 (cal/mol*K) = -0.35
G298 (kcal/mol) = -0.68 |
|
|
! Library reaction: Unclassified
CO2(15)+C3H4(718)(+M)=CO2(15)+C#CC(199)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -2.026e+01 -1.271e+00 -1.927e-01 2.674e-02 /
CHEB/ 2.602e+01 7.537e-01 -5.118e-02 -5.119e-02 /
CHEB/ 2.705e-01 2.488e-01 5.783e-02 -2.675e-02 /
CHEB/ -3.157e-02 1.979e-02 4.816e-02 5.350e-03 /
CHEB/ -5.661e-02 -2.914e-02 1.490e-02 1.238e-02 /
CHEB/ -2.800e-02 -1.318e-02 -2.403e-03 5.552e-03 /
DUPLICATE
|
| 470. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.7 | +5.8 | +6.4 | +6.8 |
|---|
Arrhenius(A=(75000,'cm^3/(mol*s)'), n=2.47, Ea=(2.022,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -3.58
S298 (cal/mol*K) = 6.16
G298 (kcal/mol) = -5.41 |
|
|
! Library reaction: Unclassified
O(7)+CH2O2(77)=OH(8)+CHO2(125) 7.500000e+04 2.470 2.022
|
| 471. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +6.1 | +7.5 | +7.7 | +7.8 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +5.2 | +7.1 | +7.6 | +7.8 |
|---|
Chebyshev(coeffs=[[12.12,-1.193,-0.1163,0.007231],[1.776,1.005,-0.03007,-0.02692],[-0.001685,0.2614,0.09564,-0.01268],[-0.05616,-0.0265,0.05198,0.01445],[-0.03088,-0.05062,0.0008263,0.01202],[-0.000176,-0.02128,-0.01156,0.001974]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 1.59
S298 (cal/mol*K) = 11.32
G298 (kcal/mol) = -1.78 |
|
|
! Library reaction: Unclassified
H(6)+CHO3(309)(+M)=OH(8)+CHO2(125)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ 1.212e+01 -1.193e+00 -1.163e-01 7.231e-03 /
CHEB/ 1.776e+00 1.005e+00 -3.007e-02 -2.692e-02 /
CHEB/ -1.685e-03 2.614e-01 9.564e-02 -1.268e-02 /
CHEB/ -5.616e-02 -2.650e-02 5.198e-02 1.445e-02 /
CHEB/ -3.088e-02 -5.062e-02 8.263e-04 1.202e-02 /
CHEB/ -1.760e-04 -2.128e-02 -1.156e-02 1.974e-03 /
|
| 472. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -30.3 | -11.0 | -4.5 | -1.5 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -31.3 | -11.8 | -5.0 | -1.7 |
|---|
Chebyshev(coeffs=[[-21.29,-1.509,-0.09248,0.002391],[27.16,0.791,-0.1156,-0.01117],[0.4913,0.4148,-0.005214,-0.02405],[-0.04906,0.1122,0.04744,-0.01473],[-0.08875,-0.02542,0.03807,0.00159],[-0.04461,-0.04672,0.01008,0.008684]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = -0.79
S298 (cal/mol*K) = -0.35
G298 (kcal/mol) = -0.68 |
|
|
! Library reaction: Unclassified
CO2(15)+C3H4(718)(+M)=CO2(15)+C#CC(199)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -2.129e+01 -1.509e+00 -9.248e-02 2.391e-03 /
CHEB/ 2.716e+01 7.910e-01 -1.156e-01 -1.117e-02 /
CHEB/ 4.913e-01 4.148e-01 -5.214e-03 -2.405e-02 /
CHEB/ -4.906e-02 1.122e-01 4.744e-02 -1.473e-02 /
CHEB/ -8.875e-02 -2.542e-02 3.807e-02 1.590e-03 /
CHEB/ -4.461e-02 -4.672e-02 1.008e-02 8.684e-03 /
DUPLICATE
|
| 473. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +3.2 | +3.5 | +3.2 | +2.9 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +3.2 | +3.5 | +3.2 | +2.9 |
|---|
Chebyshev(coeffs=[[8.852,-0.002177,-0.001512,-0.000836],[0.555,-0.0008908,-0.0006161,-0.0003385],[-0.5195,0.0004257,0.0002963,0.0001646],[-0.1676,0.0009276,0.0006433,0.000355],[-0.06083,0.0006047,0.0004187,0.0002304],[-0.02356,0.0001416,9.767e-05,5.343e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = -21.13
S298 (cal/mol*K) = -9.36
G298 (kcal/mol) = -18.35 |
|
|
! Library reaction: Unclassified
OH(8)+CH2O(19)(+M)=H(6)+CH2O2(77)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ 8.852e+00 -2.177e-03 -1.512e-03 -8.360e-04 /
CHEB/ 5.550e-01 -8.908e-04 -6.161e-04 -3.385e-04 /
CHEB/ -5.195e-01 4.257e-04 2.963e-04 1.646e-04 /
CHEB/ -1.676e-01 9.276e-04 6.433e-04 3.550e-04 /
CHEB/ -6.083e-02 6.047e-04 4.187e-04 2.304e-04 /
CHEB/ -2.356e-02 1.416e-04 9.767e-05 5.343e-05 /
|
| 474. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -36.9 | -14.3 | -6.7 | -3.0 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -36.9 | -14.3 | -6.7 | -3.0 |
|---|
Chebyshev(coeffs=[[-27.9,-7.738e-06,-5.386e-06,-2.991e-06],[33.22,-6.754e-06,-4.701e-06,-2.61e-06],[-0.01308,-1.075e-06,-7.481e-07,-4.154e-07],[0.005979,2.049e-06,1.426e-06,7.92e-07],[0.006718,2.094e-06,1.458e-06,8.094e-07],[0.001826,9.238e-07,6.43e-07,3.57e-07]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 103.59
S298 (cal/mol*K) = 3.72
G298 (kcal/mol) = 102.48 |
|
|
! Library reaction: Unclassified
H(6)+CH2O2(77)(+M)=H(6)+CH2O2(59)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -2.790e+01 -7.738e-06 -5.386e-06 -2.991e-06 /
CHEB/ 3.322e+01 -6.754e-06 -4.701e-06 -2.610e-06 /
CHEB/ -1.308e-02 -1.075e-06 -7.481e-07 -4.154e-07 /
CHEB/ 5.979e-03 2.049e-06 1.426e-06 7.920e-07 /
CHEB/ 6.718e-03 2.094e-06 1.458e-06 8.094e-07 /
CHEB/ 1.826e-03 9.238e-07 6.430e-07 3.570e-07 /
|
| 475. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.7 | +5.7 | +5.7 | +5.7 |
|---|
Arrhenius(A=(4.53e+11,'cm^3/(mol*s)'), n=-0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -52.29
S298 (cal/mol*K) = -11.12
G298 (kcal/mol) = -48.97 |
|
|
! Library reaction: Unclassified
CH(5)+C2H(21)=C(4)+C2H2(22) 4.530000e+11 -0.000 0.000
|
| 476. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.9 | +7.9 | +7.9 | +7.9 |
|---|
Arrhenius(A=(8.49e+13,'cm^3/(mol*s)'), n=-0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -92.33
S298 (cal/mol*K) = -5.92
G298 (kcal/mol) = -90.56 |
|
|
! Library reaction: Unclassified
CH3(18)+C2H3O(346)=CH4(1)+CH2CO(27) 8.490000e+13 -0.000 0.000
|
| 477. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.4 | +7.4 | +7.4 | +7.4 |
|---|
Arrhenius(A=(2.41e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -106.11
S298 (cal/mol*K) = -2.90
G298 (kcal/mol) = -105.25 |
|
|
! Library reaction: Unclassified
OH(8)+C2H3O(346)=H2O(3)+CH2CO(27) 2.410000e+13 0.000 0.000
|
| 478. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.1 | +6.1 | +6.1 | +6.1 |
|---|
Arrhenius(A=(1.21e+12,'cm^3/(mol*s)'), n=-0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -97.95
S298 (cal/mol*K) = -4.30
G298 (kcal/mol) = -96.67 |
|
|
! Library reaction: Unclassified
CH2(T)(17)+C2H3O(346)=CH3(18)+CH2CO(27) 1.210000e+12 -0.000 0.000
|
| 479. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +8.0 | +8.0 | +8.0 | +8.0 |
|---|
Arrhenius(A=(9.04e+13,'cm^3/(mol*s)'), n=-0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -90.15
S298 (cal/mol*K) = 1.44
G298 (kcal/mol) = -90.58 |
|
|
! Library reaction: Unclassified
O(7)+C2H3O(346)=OH(8)+CH2CO(27) 9.040000e+13 -0.000 0.000
|
| 480. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.3 | +7.3 | +7.3 | +7.3 |
|---|
Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -91.55
S298 (cal/mol*K) = -0.21
G298 (kcal/mol) = -91.49 |
|
|
! Library reaction: Unclassified
H(6)+C2H3O(346)=H2(9)+CH2CO(27) 2.000000e+13 0.000 0.000
|
| 481. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +8.3 | +8.3 | +8.3 | +8.3 |
|---|
Arrhenius(A=(1.81e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -75.65
S298 (cal/mol*K) = -5.35
G298 (kcal/mol) = -74.06 |
|
|
! Library reaction: Unclassified
HCO(16)+C2H3O(346)=CH2O(19)+CH2CO(27) 1.810000e+14 0.000 0.000
|
| 482. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.5 | +7.5 | +7.5 | +7.5 |
|---|
Arrhenius(A=(3.01e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -97.79
S298 (cal/mol*K) = -7.45
G298 (kcal/mol) = -95.57 |
|
|
! Library reaction: Unclassified
C2H3(28)+C2H3O(346)=CH2CO(27)+C2H4(29) 3.010000e+13 0.000 0.000
|
| 483. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.1 | +7.1 | +7.1 | +7.1 |
|---|
Arrhenius(A=(1.20333e+13,'cm^3/(mol*s)'), n=-0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -120.68
S298 (cal/mol*K) = -6.98
G298 (kcal/mol) = -118.60 |
|
|
! Library reaction: Unclassified
C2H(21)+C2H3O(346)=C2H2(22)+CH2CO(27) 1.203330e+13 -0.000 0.000
|
| 484. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.1 | +7.1 | +7.1 | +7.1 |
|---|
Arrhenius(A=(1.14418e+13,'cm^3/(mol*s)'), n=-0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -36.51
S298 (cal/mol*K) = 1.70
G298 (kcal/mol) = -37.02 |
|
|
! Library reaction: Unclassified
O2(2)+C2H3O(346)=HO2(12)+CH2CO(27) 1.144180e+13 -0.000 0.000
|
| 485. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.6 | +6.5 | +6.4 | +6.3 |
|---|
Arrhenius(A=(9.24918e+13,'cm^3/(mol*s)'), n=-0.499, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -88.10
S298 (cal/mol*K) = -7.32
G298 (kcal/mol) = -85.92 |
|
|
! Library reaction: Unclassified
C2H3O(346)+C2H5(31)=CH2CO(27)+C2H6(30) 9.249180e+13 -0.499 0.000
|
| 486. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.1 | +7.1 | +7.1 | +7.1 |
|---|
Arrhenius(A=(1.21e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -74.87
S298 (cal/mol*K) = -2.73
G298 (kcal/mol) = -74.05 |
|
|
! Library reaction: Unclassified
HO2(12)+C2H3O(346)=H2O2(13)+CH2CO(27) 1.210000e+13 0.000 0.000
|
| 487. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -14.8 | -5.8 | -2.6 | -0.9 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -14.8 | -5.8 | -2.6 | -0.9 |
|---|
Chebyshev(coeffs=[[-7.317,-0.001064,-0.0007402,-0.0004106],[13.04,0.0008744,0.000608,0.000337],[0.3465,-0.0002352,-0.0001635,-9.049e-05],[0.06782,7.712e-05,5.359e-05,2.967e-05],[0.00826,0.0001015,7.064e-05,3.919e-05],[-0.0001583,5.562e-05,3.87e-05,2.147e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 36.51
S298 (cal/mol*K) = -1.70
G298 (kcal/mol) = 37.02 |
|
|
! Library reaction: Unclassified
HO2(12)+CH2CO(27)(+M)=O2(2)+C2H3O(346)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -7.317e+00 -1.064e-03 -7.402e-04 -4.106e-04 /
CHEB/ 1.304e+01 8.744e-04 6.080e-04 3.370e-04 /
CHEB/ 3.465e-01 -2.352e-04 -1.635e-04 -9.049e-05 /
CHEB/ 6.782e-02 7.712e-05 5.359e-05 2.967e-05 /
CHEB/ 8.260e-03 1.015e-04 7.064e-05 3.919e-05 /
CHEB/ -1.583e-04 5.562e-05 3.870e-05 2.147e-05 /
|
| 488. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.5 | +7.5 | +7.5 | +7.5 |
|---|
Arrhenius(A=(3.01e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -93.68
S298 (cal/mol*K) = -2.82
G298 (kcal/mol) = -92.83 |
|
|
! Library reaction: Unclassified
HCCO(20)+C2H3O(346)=CH2CO(27)+CH2CO(27) 3.010000e+13 0.000 0.000
|
| 489. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -35.3 | -14.5 | -7.7 | -4.3 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -35.3 | -14.5 | -7.7 | -4.3 |
|---|
Chebyshev(coeffs=[[-26.54,-0.1158,-0.07404,-0.0353],[30.31,0.09683,0.05906,0.02543],[-0.01283,-0.01822,-0.009549,-0.00257],[-0.06538,-0.0009522,-0.0009562,-0.0007639],[-0.02458,0.009608,0.0061,0.002856],[0.005102,0.007209,0.004801,0.002468]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 93.68
S298 (cal/mol*K) = 2.82
G298 (kcal/mol) = 92.83 |
|
|
! Library reaction: Unclassified
CH2CO(27)+CH2CO(27)(+M)=HCCO(20)+C2H3O(346)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -2.654e+01 -1.158e-01 -7.404e-02 -3.530e-02 /
CHEB/ 3.031e+01 9.683e-02 5.906e-02 2.543e-02 /
CHEB/ -1.283e-02 -1.822e-02 -9.549e-03 -2.570e-03 /
CHEB/ -6.538e-02 -9.522e-04 -9.562e-04 -7.639e-04 /
CHEB/ -2.458e-02 9.608e-03 6.100e-03 2.856e-03 /
CHEB/ 5.102e-03 7.209e-03 4.801e-03 2.468e-03 /
|
| 490. |
+ .png) |
⇔ |
.png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +2.5 | +2.6 | +2.5 | +2.4 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +2.7 | +3.1 | +3.2 | +3.2 |
|---|
Chebyshev(coeffs=[[8.198,0.8661,-0.2423,0.002274],[0.1165,0.749,0.04458,-0.04103],[-0.07169,0.1568,0.05834,-0.008492],[-0.02404,-0.008018,0.01893,0.007224],[-0.01265,-0.02527,-0.001396,0.004665],[-0.0135,-0.01306,-0.004733,0.0006418]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = -35.56
S298 (cal/mol*K) = -27.86
G298 (kcal/mol) = -27.26 |
|
|
! Library reaction: Unclassified
OH(8)+C2H2(22)(+M)=C2H3O(346)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ 8.198e+00 8.661e-01 -2.423e-01 2.274e-03 /
CHEB/ 1.165e-01 7.490e-01 4.458e-02 -4.103e-02 /
CHEB/ -7.169e-02 1.568e-01 5.834e-02 -8.492e-03 /
CHEB/ -2.404e-02 -8.018e-03 1.893e-02 7.224e-03 /
CHEB/ -1.265e-02 -2.527e-02 -1.396e-03 4.665e-03 /
CHEB/ -1.350e-02 -1.306e-02 -4.733e-03 6.418e-04 /
|
| 491. |
+ .png) |
⇔ |
.png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +2.6 | +3.7 | +4.0 | +4.1 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +2.8 | +4.3 | +4.7 | +4.9 |
|---|
Chebyshev(coeffs=[[8.53,0.822,-0.1001,0.002933],[1.706,0.8665,0.001155,-0.01687],[-0.123,0.1983,0.04744,0.0005937],[-0.046,-0.001296,0.01241,0.004607],[0.005372,-0.01508,-0.001846,0.0005319],[0.009033,-0.003096,-0.001061,-0.0005446]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = -12.65
S298 (cal/mol*K) = -23.39
G298 (kcal/mol) = -5.68 |
|
|
! Library reaction: Unclassified
H(6)+CH2CO(27)(+M)=C2H3O(346)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ 8.530e+00 8.220e-01 -1.001e-01 2.933e-03 /
CHEB/ 1.706e+00 8.665e-01 1.155e-03 -1.687e-02 /
CHEB/ -1.230e-01 1.983e-01 4.744e-02 5.937e-04 /
CHEB/ -4.600e-02 -1.296e-03 1.241e-02 4.607e-03 /
CHEB/ 5.372e-03 -1.508e-02 -1.846e-03 5.319e-04 /
CHEB/ 9.033e-03 -3.096e-03 -1.061e-03 -5.446e-04 /
|
| 492. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -29.4 | -10.6 | -4.1 | -0.8 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -29.4 | -10.6 | -4.1 | -0.8 |
|---|
Chebyshev(coeffs=[[-20.74,-0.0005419,-0.000377,-0.0002092],[27.64,0.0004565,0.0003176,0.0001762],[0.1809,-7.399e-05,-5.145e-05,-2.852e-05],[0.07943,-4.533e-05,-3.155e-05,-1.752e-05],[0.02779,-1.504e-05,-1.047e-05,-5.815e-06],[0.00855,-1.723e-06,-1.2e-06,-6.662e-07]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 84.60
S298 (cal/mol*K) = -1.63
G298 (kcal/mol) = 85.08 |
|
|
! Library reaction: Unclassified
CO(14)+CH3(18)(+M)=H(6)+C2H2O(128)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -2.074e+01 -5.419e-04 -3.770e-04 -2.092e-04 /
CHEB/ 2.764e+01 4.565e-04 3.176e-04 1.762e-04 /
CHEB/ 1.809e-01 -7.399e-05 -5.145e-05 -2.852e-05 /
CHEB/ 7.943e-02 -4.533e-05 -3.155e-05 -1.752e-05 /
CHEB/ 2.779e-02 -1.504e-05 -1.047e-05 -5.815e-06 /
CHEB/ 8.550e-03 -1.723e-06 -1.200e-06 -6.662e-07 /
|
| 493. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -23.9 | -7.6 | -2.1 | +0.7 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -23.9 | -7.6 | -2.1 | +0.7 |
|---|
Chebyshev(coeffs=[[-15.67,-0.001042,-0.0007251,-0.0004022],[23.9,0.0006945,0.0004829,0.0002677],[0.07403,-0.0003261,-0.0002267,-0.0001256],[0.03826,-0.0001172,-8.156e-05,-4.528e-05],[0.01538,2.595e-05,1.804e-05,9.995e-06],[0.005322,9.809e-06,6.837e-06,3.805e-06]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 74.01
S298 (cal/mol*K) = 5.61
G298 (kcal/mol) = 72.34 |
|
|
! Library reaction: Unclassified
CO(14)+C2H5(31)(+M)=CH3(18)+C2H2O(128)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -1.567e+01 -1.042e-03 -7.251e-04 -4.022e-04 /
CHEB/ 2.390e+01 6.945e-04 4.829e-04 2.677e-04 /
CHEB/ 7.403e-02 -3.261e-04 -2.267e-04 -1.256e-04 /
CHEB/ 3.826e-02 -1.172e-04 -8.156e-05 -4.528e-05 /
CHEB/ 1.538e-02 2.595e-05 1.804e-05 9.995e-06 /
CHEB/ 5.322e-03 9.809e-06 6.837e-06 3.805e-06 /
|
| 494. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.3 | +6.1 | +6.1 | +6.0 |
|---|
Arrhenius(A=(2.19892e+13,'cm^3/(mol*s)'), n=-0.4, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -51.51
S298 (cal/mol*K) = -7.52
G298 (kcal/mol) = -49.27 |
|
|
! Library reaction: Unclassified
CH3(18)+C2H2O(128)=CH4(1)+HCCO(20) 2.198920e+13 -0.400 0.000
|
| 495. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.5 | +7.0 | +7.2 | +7.4 |
|---|
Arrhenius(A=(5.09776e+08,'cm^3/(mol*s)'), n=1.42, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -65.29
S298 (cal/mol*K) = -4.51
G298 (kcal/mol) = -63.95 |
|
|
! Library reaction: Unclassified
OH(8)+C2H2O(128)=H2O(3)+HCCO(20) 5.097760e+08 1.420 0.000
|
| 496. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.3 | +7.5 | +7.6 | +7.7 |
|---|
Arrhenius(A=(6.02e+13,'cm^3/(mol*s)'), n=-0, Ea=(1.09,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -57.13
S298 (cal/mol*K) = -5.90
G298 (kcal/mol) = -55.37 |
|
|
! Library reaction: Unclassified
CH2(T)(17)+C2H2O(128)=CH3(18)+HCCO(20) 6.020000e+13 -0.000 1.090
|
| 497. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.3 | +7.5 | +7.5 | +7.5 |
|---|
Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0.642,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -50.74
S298 (cal/mol*K) = -1.82
G298 (kcal/mol) = -50.20 |
|
|
! Library reaction: Unclassified
H(6)+C2H2O(128)=H2(9)+HCCO(20) 4.000000e+13 0.000 0.642
|
| 498. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.8 | +5.8 | +5.8 | +5.8 |
|---|
Arrhenius(A=(6.66666e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -56.97
S298 (cal/mol*K) = -9.06
G298 (kcal/mol) = -54.27 |
|
|
! Library reaction: Unclassified
C2H2O(128)+C2H3(28)=HCCO(20)+C2H4(29) 6.666660e+11 0.000 0.000
|
| 499. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.6 | +5.7 | +5.7 | +5.8 |
|---|
Arrhenius(A=(6.66666e+11,'cm^3/(mol*s)'), n=0, Ea=(0.54,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -47.28
S298 (cal/mol*K) = -8.92
G298 (kcal/mol) = -44.63 |
|
|
! Library reaction: Unclassified
C2H2O(128)+C2H5(31)=HCCO(20)+C2H6(30) 6.666660e+11 0.000 0.540
|
| 500. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.8 | +5.8 | +5.8 | +5.8 |
|---|
Arrhenius(A=(6.66666e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -79.86
S298 (cal/mol*K) = -8.59
G298 (kcal/mol) = -77.30 |
|
|
! Library reaction: Unclassified
C2H(21)+C2H2O(128)=HCCO(20)+C2H2(22) 6.666660e+11 0.000 0.000
|
| 501. |
+ .png) |
⇔ |
.png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +6.7 | +7.0 | +6.9 | +6.7 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +7.1 | +7.6 | +7.6 | +7.5 |
|---|
Chebyshev(coeffs=[[12.49,1.118,-0.3283,-0.01429],[0.1409,0.5666,0.1744,-0.02204],[-0.01275,0.01542,0.01387,0.005065],[-0.1441,0.02371,0.02231,0.01235],[-0.06573,0.0151,0.004747,-0.0007169],[-0.01981,-0.005235,-0.002602,-0.0001301]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = -53.47
S298 (cal/mol*K) = -21.79
G298 (kcal/mol) = -46.98 |
|
|
! Library reaction: Unclassified
H(6)+HCCO(20)(+M)=C2H2O(128)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ 1.249e+01 1.118e+00 -3.283e-01 -1.429e-02 /
CHEB/ 1.409e-01 5.666e-01 1.744e-01 -2.204e-02 /
CHEB/ -1.275e-02 1.542e-02 1.387e-02 5.065e-03 /
CHEB/ -1.441e-01 2.371e-02 2.231e-02 1.235e-02 /
CHEB/ -6.573e-02 1.510e-02 4.747e-03 -7.169e-04 /
CHEB/ -1.981e-02 -5.235e-03 -2.602e-03 -1.301e-04 /
|
| 502. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.9 | +5.4 | +5.5 | +5.6 |
|---|
Arrhenius(A=(6.66666e+11,'cm^3/(mol*s)'), n=0, Ea=(2.117,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -34.84
S298 (cal/mol*K) = -6.95
G298 (kcal/mol) = -32.76 |
|
|
! Library reaction: Unclassified
HCO(16)+C2H2O(128)=CH2O(19)+HCCO(20) 6.666660e+11 0.000 2.117
|
| 503. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.9 | +6.7 | +7.1 | +7.3 |
|---|
Arrhenius(A=(1.1045e+10,'cm^3/(mol*s)'), n=1.067, Ea=(2.438,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -49.34
S298 (cal/mol*K) = -0.16
G298 (kcal/mol) = -49.29 |
|
|
! Library reaction: Unclassified
O(7)+C2H2O(128)=OH(8)+HCCO(20) 1.104502e+10 1.067 2.438
|
| 504. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -25.0 | -9.5 | -4.2 | -1.6 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -25.0 | -9.5 | -4.2 | -1.6 |
|---|
Chebyshev(coeffs=[[-16.76,-0.01894,-0.01303,-0.007091],[22.55,0.0163,0.01116,0.006024],[0.2099,0.001381,0.0009888,0.000574],[0.03156,0.000292,0.0002054,0.000116],[-0.00099,-0.0001206,-8.197e-05,-4.371e-05],[-0.001849,-0.0001464,-0.0001012,-5.559e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 52.86
S298 (cal/mol*K) = 4.43
G298 (kcal/mol) = 51.54 |
|
|
! Library reaction: Unclassified
CH2O(19)+CH2CO(27)(+M)=CH2O(19)+C2H2O(128)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -1.676e+01 -1.894e-02 -1.303e-02 -7.091e-03 /
CHEB/ 2.255e+01 1.630e-02 1.116e-02 6.024e-03 /
CHEB/ 2.099e-01 1.381e-03 9.888e-04 5.740e-04 /
CHEB/ 3.156e-02 2.920e-04 2.054e-04 1.160e-04 /
CHEB/ -9.900e-04 -1.206e-04 -8.197e-05 -4.371e-05 /
CHEB/ -1.849e-03 -1.464e-04 -1.012e-04 -5.559e-05 /
DUPLICATE
|
| 505. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -57.2 | -26.7 | -16.0 | -10.5 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -57.2 | -26.7 | -16.0 | -10.5 |
|---|
Chebyshev(coeffs=[[-46.68,-0.01311,-0.008993,-0.004874],[44.65,0.01743,0.01195,0.006469],[0.5996,-0.003064,-0.002089,-0.001121],[0.2342,-0.002271,-0.001565,-0.000855],[0.009008,0.0003575,0.0002465,0.0001347],[-0.02151,0.0007652,0.0005256,0.0002855]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 52.86
S298 (cal/mol*K) = 4.43
G298 (kcal/mol) = 51.54 |
|
|
! Library reaction: Unclassified
CH2O(19)+CH2CO(27)(+M)=CH2O(19)+C2H2O(128)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -4.668e+01 -1.311e-02 -8.993e-03 -4.874e-03 /
CHEB/ 4.465e+01 1.743e-02 1.195e-02 6.469e-03 /
CHEB/ 5.996e-01 -3.064e-03 -2.089e-03 -1.121e-03 /
CHEB/ 2.342e-01 -2.271e-03 -1.565e-03 -8.550e-04 /
CHEB/ 9.008e-03 3.575e-04 2.465e-04 1.347e-04 /
CHEB/ -2.151e-02 7.652e-04 5.256e-04 2.855e-04 /
DUPLICATE
|
| 506. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -21.5 | -7.2 | -2.4 | +0.1 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -21.5 | -7.2 | -2.4 | +0.1 |
|---|
Chebyshev(coeffs=[[-13.54,-0.01981,-0.01364,-0.007436],[20.94,0.01293,0.008838,0.004762],[0.122,0.0006068,0.0004436,0.0002657],[0.04085,0.0003913,0.0002708,0.0001489],[0.005849,0.0001843,0.0001281,7.092e-05],[-0.002621,8.289e-05,5.766e-05,3.199e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 52.86
S298 (cal/mol*K) = 4.43
G298 (kcal/mol) = 51.54 |
|
|
! Library reaction: Unclassified
CH2O(19)+CH2CO(27)(+M)=CH2O(19)+C2H2O(128)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -1.354e+01 -1.981e-02 -1.364e-02 -7.436e-03 /
CHEB/ 2.094e+01 1.293e-02 8.838e-03 4.762e-03 /
CHEB/ 1.220e-01 6.068e-04 4.436e-04 2.657e-04 /
CHEB/ 4.085e-02 3.913e-04 2.708e-04 1.489e-04 /
CHEB/ 5.849e-03 1.843e-04 1.281e-04 7.092e-05 /
CHEB/ -2.621e-03 8.289e-05 5.766e-05 3.199e-05 /
DUPLICATE
|
| 507. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -24.2 | -9.0 | -3.7 | -0.9 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -24.2 | -9.0 | -3.7 | -0.9 |
|---|
Chebyshev(coeffs=[[-15.9,-0.02314,-0.01589,-0.00863],[22.18,0.0166,0.01132,0.006068],[0.3342,0.001209,0.0008728,0.0005129],[0.08985,0.0006698,0.0004642,0.000256],[0.02242,0.0002638,0.0001839,0.0001024],[0.00177,8.146e-05,5.717e-05,3.218e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 52.86
S298 (cal/mol*K) = 4.43
G298 (kcal/mol) = 51.54 |
|
|
! Library reaction: Unclassified
CH2O(19)+CH2CO(27)(+M)=CH2O(19)+C2H2O(128)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -1.590e+01 -2.314e-02 -1.589e-02 -8.630e-03 /
CHEB/ 2.218e+01 1.660e-02 1.132e-02 6.068e-03 /
CHEB/ 3.342e-01 1.209e-03 8.728e-04 5.129e-04 /
CHEB/ 8.985e-02 6.698e-04 4.642e-04 2.560e-04 /
CHEB/ 2.242e-02 2.638e-04 1.839e-04 1.024e-04 /
CHEB/ 1.770e-03 8.146e-05 5.717e-05 3.218e-05 /
DUPLICATE
|
| 508. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -28.8 | -11.5 | -5.9 | -3.2 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -28.8 | -11.5 | -5.9 | -3.2 |
|---|
Chebyshev(coeffs=[[-20.56,-0.01443,-0.009938,-0.005422],[25.16,0.01205,0.008265,0.004474],[-0.1244,0.0002957,0.0002285,0.0001476],[-0.07089,0.000131,9.192e-05,5.17e-05],[-0.0507,0.0001322,9.154e-05,5.037e-05],[-0.02662,6.757e-05,4.677e-05,2.573e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 52.86
S298 (cal/mol*K) = 4.43
G298 (kcal/mol) = 51.54 |
|
|
! Library reaction: Unclassified
CH2O(19)+CH2CO(27)(+M)=CH2O(19)+C2H2O(128)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -2.056e+01 -1.443e-02 -9.938e-03 -5.422e-03 /
CHEB/ 2.516e+01 1.205e-02 8.265e-03 4.474e-03 /
CHEB/ -1.244e-01 2.957e-04 2.285e-04 1.476e-04 /
CHEB/ -7.089e-02 1.310e-04 9.192e-05 5.170e-05 /
CHEB/ -5.070e-02 1.322e-04 9.154e-05 5.037e-05 /
CHEB/ -2.662e-02 6.757e-05 4.677e-05 2.573e-05 /
DUPLICATE
|
| 509. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -24.6 | -8.9 | -3.7 | -1.1 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -24.6 | -8.9 | -3.7 | -1.1 |
|---|
Chebyshev(coeffs=[[-16.49,-0.02495,-0.01712,-0.009285],[22.93,0.01696,0.01154,0.006168],[-0.01944,0.0009781,0.0007167,0.0004304],[-0.01687,0.0006623,0.000458,0.0002516],[-0.01792,0.00035,0.0002431,0.0001344],[-0.01487,0.0001727,0.0001202,6.668e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 52.86
S298 (cal/mol*K) = 4.43
G298 (kcal/mol) = 51.54 |
|
|
! Library reaction: Unclassified
CH2O(19)+CH2CO(27)(+M)=CH2O(19)+C2H2O(128)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -1.649e+01 -2.495e-02 -1.712e-02 -9.285e-03 /
CHEB/ 2.293e+01 1.696e-02 1.154e-02 6.168e-03 /
CHEB/ -1.944e-02 9.781e-04 7.167e-04 4.304e-04 /
CHEB/ -1.687e-02 6.623e-04 4.580e-04 2.516e-04 /
CHEB/ -1.792e-02 3.500e-04 2.431e-04 1.344e-04 /
CHEB/ -1.487e-02 1.727e-04 1.202e-04 6.668e-05 /
DUPLICATE
|
| 510. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -22.1 | -7.9 | -2.9 | -0.4 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -22.1 | -7.9 | -2.9 | -0.4 |
|---|
Chebyshev(coeffs=[[-13.96,-0.01881,-0.01295,-0.007051],[20.74,0.01512,0.01035,0.005585],[0.3116,0.0008753,0.0006362,0.0003776],[0.08978,0.0001813,0.0001274,7.191e-05],[0.03288,-4.652e-05,-3.134e-05,-1.645e-05],[0.01382,-5.941e-05,-4.1e-05,-2.244e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 52.86
S298 (cal/mol*K) = 4.43
G298 (kcal/mol) = 51.54 |
|
|
! Library reaction: Unclassified
CH2CO(27)+C2H4(29)(+M)=C2H2O(128)+C2H4(29)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -1.396e+01 -1.881e-02 -1.295e-02 -7.051e-03 /
CHEB/ 2.074e+01 1.512e-02 1.035e-02 5.585e-03 /
CHEB/ 3.116e-01 8.753e-04 6.362e-04 3.776e-04 /
CHEB/ 8.978e-02 1.813e-04 1.274e-04 7.191e-05 /
CHEB/ 3.288e-02 -4.652e-05 -3.134e-05 -1.645e-05 /
CHEB/ 1.382e-02 -5.941e-05 -4.100e-05 -2.244e-05 /
DUPLICATE
|
| 511. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -27.7 | -10.3 | -4.4 | -1.4 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -27.7 | -10.3 | -4.4 | -1.4 |
|---|
Chebyshev(coeffs=[[-19.2,-0.01944,-0.01337,-0.007282],[25.39,0.01502,0.01028,0.005543],[0.2117,0.001288,0.0009191,0.0005308],[0.03887,0.000415,0.0002893,0.000161],[0.006297,-1.659e-05,-9.99e-06,-4.123e-06],[0.004477,-9.324e-05,-6.415e-05,-3.493e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 52.86
S298 (cal/mol*K) = 4.43
G298 (kcal/mol) = 51.54 |
|
|
! Library reaction: Unclassified
CH2CO(27)+C2H4(29)(+M)=C2H2O(128)+C2H4(29)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -1.920e+01 -1.944e-02 -1.337e-02 -7.282e-03 /
CHEB/ 2.539e+01 1.502e-02 1.028e-02 5.543e-03 /
CHEB/ 2.117e-01 1.288e-03 9.191e-04 5.308e-04 /
CHEB/ 3.887e-02 4.150e-04 2.893e-04 1.610e-04 /
CHEB/ 6.297e-03 -1.659e-05 -9.990e-06 -4.123e-06 /
CHEB/ 4.477e-03 -9.324e-05 -6.415e-05 -3.493e-05 /
DUPLICATE
|
| 512. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -19.1 | -6.0 | -1.4 | +0.9 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -19.1 | -6.0 | -1.4 | +0.9 |
|---|
Chebyshev(coeffs=[[-11.15,-0.02262,-0.01554,-0.00845],[19.18,0.01495,0.01019,0.005467],[0.249,0.0007696,0.0005638,0.0003386],[0.07068,0.0005227,0.0003614,0.0001985],[0.01618,0.0002808,0.0001948,0.0001076],[0.001826,0.0001488,0.0001034,5.719e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 52.86
S298 (cal/mol*K) = 4.43
G298 (kcal/mol) = 51.54 |
|
|
! Library reaction: Unclassified
CH2CO(27)+C2H4(29)(+M)=C2H2O(128)+C2H4(29)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -1.115e+01 -2.262e-02 -1.554e-02 -8.450e-03 /
CHEB/ 1.918e+01 1.495e-02 1.019e-02 5.467e-03 /
CHEB/ 2.490e-01 7.696e-04 5.638e-04 3.386e-04 /
CHEB/ 7.068e-02 5.227e-04 3.614e-04 1.985e-04 /
CHEB/ 1.618e-02 2.808e-04 1.948e-04 1.076e-04 /
CHEB/ 1.826e-03 1.488e-04 1.034e-04 5.719e-05 /
DUPLICATE
|
| 513. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -32.8 | -13.2 | -6.5 | -3.2 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -32.8 | -13.2 | -6.5 | -3.2 |
|---|
Chebyshev(coeffs=[[-23.97,-0.02103,-0.01445,-0.007856],[28.56,0.01662,0.01136,0.006113],[0.2302,0.001623,0.001157,0.0006676],[0.0223,0.0007571,0.000526,0.0002912],[-0.01912,0.0001672,0.0001177,6.659e-05],[-0.01625,-5.833e-05,-3.951e-05,-2.094e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 52.86
S298 (cal/mol*K) = 4.43
G298 (kcal/mol) = 51.54 |
|
|
! Library reaction: Unclassified
CO2(15)+CH2CO(27)(+M)=CO2(15)+C2H2O(128)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -2.397e+01 -2.103e-02 -1.445e-02 -7.856e-03 /
CHEB/ 2.856e+01 1.662e-02 1.136e-02 6.113e-03 /
CHEB/ 2.302e-01 1.623e-03 1.157e-03 6.676e-04 /
CHEB/ 2.230e-02 7.571e-04 5.260e-04 2.912e-04 /
CHEB/ -1.912e-02 1.672e-04 1.177e-04 6.659e-05 /
CHEB/ -1.625e-02 -5.833e-05 -3.951e-05 -2.094e-05 /
DUPLICATE
|
| 514. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -61.6 | -27.7 | -16.2 | -10.5 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -61.6 | -27.7 | -16.2 | -10.5 |
|---|
Chebyshev(coeffs=[[-50.87,-0.01934,-0.01331,-0.007242],[49.58,0.01576,0.01078,0.005817],[0.224,0.001186,0.0008532,0.0004992],[0.0441,0.0004272,0.0002975,0.0001654],[0.004572,2.939e-05,2.136e-05,1.268e-05],[0.004751,-7.647e-05,-5.277e-05,-2.889e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 52.86
S298 (cal/mol*K) = 4.43
G298 (kcal/mol) = 51.54 |
|
|
! Library reaction: Unclassified
CO2(15)+CH2CO(27)(+M)=CO2(15)+C2H2O(128)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -5.087e+01 -1.934e-02 -1.331e-02 -7.242e-03 /
CHEB/ 4.958e+01 1.576e-02 1.078e-02 5.817e-03 /
CHEB/ 2.240e-01 1.186e-03 8.532e-04 4.992e-04 /
CHEB/ 4.410e-02 4.272e-04 2.975e-04 1.654e-04 /
CHEB/ 4.572e-03 2.939e-05 2.136e-05 1.268e-05 /
CHEB/ 4.751e-03 -7.647e-05 -5.277e-05 -2.889e-05 /
DUPLICATE
|
| 515. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -30.7 | -11.7 | -5.2 | -2.0 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -30.8 | -11.7 | -5.3 | -2.0 |
|---|
Chebyshev(coeffs=[[-22.11,-0.02101,-0.01445,-0.007868],[27.9,0.01407,0.009605,0.005164],[0.128,0.0004327,0.0003286,0.0002074],[0.03146,0.0002381,0.0001647,9.054e-05],[0.007263,7.396e-05,5.168e-05,2.888e-05],[0.001089,2.021e-05,1.42e-05,7.999e-06]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 52.86
S298 (cal/mol*K) = 4.43
G298 (kcal/mol) = 51.54 |
|
|
! Library reaction: Unclassified
CO2(15)+CH2CO(27)(+M)=CO2(15)+C2H2O(128)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -2.211e+01 -2.101e-02 -1.445e-02 -7.868e-03 /
CHEB/ 2.790e+01 1.407e-02 9.605e-03 5.164e-03 /
CHEB/ 1.280e-01 4.327e-04 3.286e-04 2.074e-04 /
CHEB/ 3.146e-02 2.381e-04 1.647e-04 9.054e-05 /
CHEB/ 7.263e-03 7.396e-05 5.168e-05 2.888e-05 /
CHEB/ 1.089e-03 2.021e-05 1.420e-05 7.999e-06 /
DUPLICATE
|
| 516. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -30.8 | -12.4 | -6.1 | -2.9 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -30.8 | -12.4 | -6.1 | -2.9 |
|---|
Chebyshev(coeffs=[[-22.13,-0.02271,-0.01559,-0.008456],[26.88,0.01852,0.01263,0.00678],[0.2528,0.001605,0.001153,0.0006721],[0.06346,0.0005035,0.0003509,0.0001953],[0.02233,-6.848e-05,-4.529e-05,-2.298e-05],[0.01033,-0.0001607,-0.0001107,-6.037e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 52.86
S298 (cal/mol*K) = 4.43
G298 (kcal/mol) = 51.54 |
|
|
! Library reaction: Unclassified
CO2(15)+CH2CO(27)(+M)=CO2(15)+C2H2O(128)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -2.213e+01 -2.271e-02 -1.559e-02 -8.456e-03 /
CHEB/ 2.688e+01 1.852e-02 1.263e-02 6.780e-03 /
CHEB/ 2.528e-01 1.605e-03 1.153e-03 6.721e-04 /
CHEB/ 6.346e-02 5.035e-04 3.509e-04 1.953e-04 /
CHEB/ 2.233e-02 -6.848e-05 -4.529e-05 -2.298e-05 /
CHEB/ 1.033e-02 -1.607e-04 -1.107e-04 -6.037e-05 /
DUPLICATE
|
| 517. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -37.8 | -15.9 | -8.5 | -4.9 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -37.8 | -15.9 | -8.5 | -4.9 |
|---|
Chebyshev(coeffs=[[-28.88,-0.01267,-0.008754,-0.004801],[32.12,0.006932,0.00476,0.002583],[0.03269,5.865e-06,1.58e-05,1.944e-05],[-0.008632,0.0003482,0.0002406,0.0001319],[-0.02278,0.0003052,0.0002111,0.000116],[-0.0185,0.000177,0.0001227,6.766e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 52.86
S298 (cal/mol*K) = 4.43
G298 (kcal/mol) = 51.54 |
|
|
! Library reaction: Unclassified
CO2(15)+CH2CO(27)(+M)=CO2(15)+C2H2O(128)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -2.888e+01 -1.267e-02 -8.754e-03 -4.801e-03 /
CHEB/ 3.212e+01 6.932e-03 4.760e-03 2.583e-03 /
CHEB/ 3.269e-02 5.865e-06 1.580e-05 1.944e-05 /
CHEB/ -8.632e-03 3.482e-04 2.406e-04 1.319e-04 /
CHEB/ -2.278e-02 3.052e-04 2.111e-04 1.160e-04 /
CHEB/ -1.850e-02 1.770e-04 1.227e-04 6.766e-05 /
DUPLICATE
|
| 518. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -37.7 | -15.5 | -8.1 | -4.4 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -37.7 | -15.5 | -8.1 | -4.4 |
|---|
Chebyshev(coeffs=[[-28.71,-0.02342,-0.01609,-0.008738],[32.54,0.01579,0.01076,0.005759],[0.00752,0.0002905,0.0002397,0.0001671],[-0.008427,0.0002228,0.0001537,8.412e-05],[-0.01245,0.0001181,8.2e-05,4.532e-05],[-0.01041,6.556e-05,4.551e-05,2.516e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 52.86
S298 (cal/mol*K) = 4.43
G298 (kcal/mol) = 51.54 |
|
|
! Library reaction: Unclassified
CO2(15)+CH2CO(27)(+M)=CO2(15)+C2H2O(128)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -2.871e+01 -2.342e-02 -1.609e-02 -8.738e-03 /
CHEB/ 3.254e+01 1.579e-02 1.076e-02 5.759e-03 /
CHEB/ 7.520e-03 2.905e-04 2.397e-04 1.671e-04 /
CHEB/ -8.427e-03 2.228e-04 1.537e-04 8.412e-05 /
CHEB/ -1.245e-02 1.181e-04 8.200e-05 4.532e-05 /
CHEB/ -1.041e-02 6.556e-05 4.551e-05 2.516e-05 /
DUPLICATE
|
| 519. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -23.1 | -9.2 | -4.3 | -1.8 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -23.1 | -9.2 | -4.3 | -1.8 |
|---|
Chebyshev(coeffs=[[-15.05,-0.001684,-0.001171,-0.0006487],[20.42,0.001776,0.001234,0.0006834],[0.2293,-0.0001104,-7.63e-05,-4.184e-05],[0.0824,-4.228e-05,-2.945e-05,-1.637e-05],[0.02576,-1.565e-05,-1.09e-05,-6.055e-06],[0.005716,-3.453e-06,-2.407e-06,-1.339e-06]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 52.86
S298 (cal/mol*K) = 4.43
G298 (kcal/mol) = 51.54 |
|
|
! Library reaction: Unclassified
C2H2(22)+CH2CO(27)(+M)=C2H2(22)+C2H2O(128)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -1.505e+01 -1.684e-03 -1.171e-03 -6.487e-04 /
CHEB/ 2.042e+01 1.776e-03 1.234e-03 6.834e-04 /
CHEB/ 2.293e-01 -1.104e-04 -7.630e-05 -4.184e-05 /
CHEB/ 8.240e-02 -4.228e-05 -2.945e-05 -1.637e-05 /
CHEB/ 2.576e-02 -1.565e-05 -1.090e-05 -6.055e-06 /
CHEB/ 5.716e-03 -3.453e-06 -2.407e-06 -1.339e-06 /
DUPLICATE
|
| 520. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -29.5 | -11.5 | -5.2 | -1.9 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -29.5 | -11.5 | -5.2 | -1.9 |
|---|
Chebyshev(coeffs=[[-20.8,-0.01971,-0.01357,-0.007398],[26.38,0.01286,0.008794,0.004739],[0.3906,0.0005691,0.0004175,0.0002513],[0.1302,0.0003881,0.0002685,0.0001476],[0.04102,0.0001993,0.0001384,7.655e-05],[0.01212,0.0001047,7.272e-05,4.023e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 52.86
S298 (cal/mol*K) = 4.43
G298 (kcal/mol) = 51.54 |
|
|
! Library reaction: Unclassified
C2H2(22)+CH2CO(27)(+M)=C2H2(22)+C2H2O(128)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -2.080e+01 -1.971e-02 -1.357e-02 -7.398e-03 /
CHEB/ 2.638e+01 1.286e-02 8.794e-03 4.739e-03 /
CHEB/ 3.906e-01 5.691e-04 4.175e-04 2.513e-04 /
CHEB/ 1.302e-01 3.881e-04 2.685e-04 1.476e-04 /
CHEB/ 4.102e-02 1.993e-04 1.384e-04 7.655e-05 /
CHEB/ 1.212e-02 1.047e-04 7.272e-05 4.023e-05 /
DUPLICATE
|
| 521. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -19.0 | -5.7 | -1.1 | +1.2 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -19.0 | -5.7 | -1.1 | +1.2 |
|---|
Chebyshev(coeffs=[[-11.07,-0.02136,-0.01469,-0.007991],[19.43,0.0148,0.01011,0.005435],[0.1901,0.00117,0.0008385,0.0004876],[0.03156,0.0007905,0.0005474,0.0003014],[-0.01207,0.0004149,0.0002882,0.0001595],[-0.01793,0.0001863,0.0001297,7.208e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 52.86
S298 (cal/mol*K) = 4.43
G298 (kcal/mol) = 51.54 |
|
|
! Library reaction: Unclassified
C2H2(22)+CH2CO(27)(+M)=C2H2(22)+C2H2O(128)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -1.107e+01 -2.136e-02 -1.469e-02 -7.991e-03 /
CHEB/ 1.943e+01 1.480e-02 1.011e-02 5.435e-03 /
CHEB/ 1.901e-01 1.170e-03 8.385e-04 4.876e-04 /
CHEB/ 3.156e-02 7.905e-04 5.474e-04 3.014e-04 /
CHEB/ -1.207e-02 4.149e-04 2.882e-04 1.595e-04 /
CHEB/ -1.793e-02 1.863e-04 1.297e-04 7.208e-05 /
DUPLICATE
|
| 522. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -19.7 | -7.4 | -3.1 | -0.9 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -19.7 | -7.4 | -3.1 | -0.9 |
|---|
Chebyshev(coeffs=[[-11.93,-0.000323,-0.0002246,-0.0001246],[18.05,-0.0002253,-0.0001566,-8.669e-05],[0.1769,-0.0001348,-9.362e-05,-5.179e-05],[0.06987,-0.0001123,-7.8e-05,-4.316e-05],[0.02214,-6.216e-05,-4.315e-05,-2.386e-05],[0.006965,-1.779e-05,-1.232e-05,-6.775e-06]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 52.86
S298 (cal/mol*K) = 4.43
G298 (kcal/mol) = 51.54 |
|
|
! Library reaction: Unclassified
HO2(12)+CH2CO(27)(+M)=HO2(12)+C2H2O(128)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -1.193e+01 -3.230e-04 -2.246e-04 -1.246e-04 /
CHEB/ 1.805e+01 -2.253e-04 -1.566e-04 -8.669e-05 /
CHEB/ 1.769e-01 -1.348e-04 -9.362e-05 -5.179e-05 /
CHEB/ 6.987e-02 -1.123e-04 -7.800e-05 -4.316e-05 /
CHEB/ 2.214e-02 -6.216e-05 -4.315e-05 -2.386e-05 /
CHEB/ 6.965e-03 -1.779e-05 -1.232e-05 -6.775e-06 /
|
| 523. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -15.1 | -3.5 | +0.4 | +2.4 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -15.2 | -3.5 | +0.4 | +2.4 |
|---|
Chebyshev(coeffs=[[-7.65,-0.2233,-0.1272,-0.04702],[17.17,0.2313,0.1236,0.03769],[0.02412,-0.001065,0.007125,0.009926],[0.02433,-0.01881,-0.01023,-0.003087],[0.01272,-0.0007666,-0.002413,-0.002794],[0.0004361,-0.005467,-0.003103,-0.001185]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 52.86
S298 (cal/mol*K) = 4.43
G298 (kcal/mol) = 51.54 |
|
|
! Library reaction: Unclassified
CH3(18)+CH2CO(27)(+M)=CH3(18)+C2H2O(128)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -7.650e+00 -2.233e-01 -1.272e-01 -4.702e-02 /
CHEB/ 1.717e+01 2.313e-01 1.236e-01 3.769e-02 /
CHEB/ 2.412e-02 -1.065e-03 7.125e-03 9.926e-03 /
CHEB/ 2.433e-02 -1.881e-02 -1.023e-02 -3.087e-03 /
CHEB/ 1.272e-02 -7.666e-04 -2.413e-03 -2.794e-03 /
CHEB/ 4.361e-04 -5.467e-03 -3.103e-03 -1.185e-03 /
DUPLICATE
|
| 524. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -38.2 | -14.9 | -7.2 | -3.3 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -38.2 | -14.9 | -7.2 | -3.3 |
|---|
Chebyshev(coeffs=[[-29.1,-0.00417,-0.002896,-0.001602],[34.09,0.001919,0.001331,0.0007349],[0.01227,0.0005946,0.000413,0.0002285],[-0.006329,0.0001894,0.0001317,7.299e-05],[-0.004106,4.682e-05,3.263e-05,1.816e-05],[-0.003605,8.716e-06,6.107e-06,3.427e-06]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 52.86
S298 (cal/mol*K) = 4.43
G298 (kcal/mol) = 51.54 |
|
|
! Library reaction: Unclassified
CH2CO(27)+CH2CO(27)(+M)=CH2CO(27)+C2H2O(128)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -2.910e+01 -4.170e-03 -2.896e-03 -1.602e-03 /
CHEB/ 3.409e+01 1.919e-03 1.331e-03 7.349e-04 /
CHEB/ 1.227e-02 5.946e-04 4.130e-04 2.285e-04 /
CHEB/ -6.329e-03 1.894e-04 1.317e-04 7.299e-05 /
CHEB/ -4.106e-03 4.682e-05 3.263e-05 1.816e-05 /
CHEB/ -3.605e-03 8.716e-06 6.107e-06 3.427e-06 /
DUPLICATE
|
| 525. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -38.3 | -14.9 | -7.3 | -3.5 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -38.3 | -14.9 | -7.3 | -3.5 |
|---|
Chebyshev(coeffs=[[-29.23,-0.006294,-0.004363,-0.002406],[34.18,0.005784,0.004003,0.002202],[-0.0975,0.0001519,0.0001101,6.516e-05],[-0.04265,-6.331e-05,-4.368e-05,-2.39e-05],[-0.02394,-5.731e-05,-3.98e-05,-2.202e-05],[-0.01144,-2.327e-05,-1.621e-05,-9.01e-06]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 52.86
S298 (cal/mol*K) = 4.43
G298 (kcal/mol) = 51.54 |
|
|
! Library reaction: Unclassified
CH2CO(27)+CH2CO(27)(+M)=CH2CO(27)+C2H2O(128)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -2.923e+01 -6.294e-03 -4.363e-03 -2.406e-03 /
CHEB/ 3.418e+01 5.784e-03 4.003e-03 2.202e-03 /
CHEB/ -9.750e-02 1.519e-04 1.101e-04 6.516e-05 /
CHEB/ -4.265e-02 -6.331e-05 -4.368e-05 -2.390e-05 /
CHEB/ -2.394e-02 -5.731e-05 -3.980e-05 -2.202e-05 /
CHEB/ -1.144e-02 -2.327e-05 -1.621e-05 -9.010e-06 /
DUPLICATE
|
| 526. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -61.9 | -27.2 | -15.5 | -9.6 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -61.9 | -27.2 | -15.5 | -9.6 |
|---|
Chebyshev(coeffs=[[-51.18,-0.003017,-0.002094,-0.001157],[50.98,0.002734,0.001894,0.001043],[0.107,-0.0005347,-0.0003686,-0.0002013],[0.05807,-5.511e-06,-4.4e-06,-2.957e-06],[0.02195,2.295e-05,1.587e-05,8.715e-06],[0.006844,2.898e-06,2.048e-06,1.164e-06]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 52.86
S298 (cal/mol*K) = 4.43
G298 (kcal/mol) = 51.54 |
|
|
! Library reaction: Unclassified
CH2CO(27)+CH2CO(27)(+M)=CH2CO(27)+C2H2O(128)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -5.118e+01 -3.017e-03 -2.094e-03 -1.157e-03 /
CHEB/ 5.098e+01 2.734e-03 1.894e-03 1.043e-03 /
CHEB/ 1.070e-01 -5.347e-04 -3.686e-04 -2.013e-04 /
CHEB/ 5.807e-02 -5.511e-06 -4.400e-06 -2.957e-06 /
CHEB/ 2.195e-02 2.295e-05 1.587e-05 8.715e-06 /
CHEB/ 6.844e-03 2.898e-06 2.048e-06 1.164e-06 /
DUPLICATE
|
| 527. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -38.8 | -15.4 | -7.5 | -3.7 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -38.8 | -15.4 | -7.5 | -3.7 |
|---|
Chebyshev(coeffs=[[-29.67,-0.0004654,-0.0003239,-0.0001798],[34.31,1.753e-05,1.22e-05,6.778e-06],[0.03712,6.704e-05,4.665e-05,2.589e-05],[-0.01089,4.774e-05,3.322e-05,1.843e-05],[-0.02366,2.512e-05,1.748e-05,9.699e-06],[-0.01866,1.159e-05,8.065e-06,4.476e-06]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 52.86
S298 (cal/mol*K) = 4.43
G298 (kcal/mol) = 51.54 |
|
|
! Library reaction: Unclassified
CH2CO(27)+CH2CO(27)(+M)=CH2CO(27)+C2H2O(128)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -2.967e+01 -4.654e-04 -3.239e-04 -1.798e-04 /
CHEB/ 3.431e+01 1.753e-05 1.220e-05 6.778e-06 /
CHEB/ 3.712e-02 6.704e-05 4.665e-05 2.589e-05 /
CHEB/ -1.089e-02 4.774e-05 3.322e-05 1.843e-05 /
CHEB/ -2.366e-02 2.512e-05 1.748e-05 9.699e-06 /
CHEB/ -1.866e-02 1.159e-05 8.065e-06 4.476e-06 /
DUPLICATE
|
| 528. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -37.5 | -14.2 | -6.4 | -2.6 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -37.5 | -14.2 | -6.4 | -2.6 |
|---|
Chebyshev(coeffs=[[-28.37,-0.01577,-0.01088,-0.005948],[34.13,0.01143,0.007844,0.004254],[-0.007418,0.0007902,0.0005643,0.0003263],[-0.006169,0.0002991,0.0002083,0.0001158],[-0.01082,8.307e-05,5.823e-05,3.27e-05],[-0.00897,1.995e-05,1.407e-05,7.976e-06]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 52.86
S298 (cal/mol*K) = 4.43
G298 (kcal/mol) = 51.54 |
|
|
! Library reaction: Unclassified
CH2CO(27)+CH2CO(27)(+M)=CH2CO(27)+C2H2O(128)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -2.837e+01 -1.577e-02 -1.088e-02 -5.948e-03 /
CHEB/ 3.413e+01 1.143e-02 7.844e-03 4.254e-03 /
CHEB/ -7.418e-03 7.902e-04 5.643e-04 3.263e-04 /
CHEB/ -6.169e-03 2.991e-04 2.083e-04 1.158e-04 /
CHEB/ -1.082e-02 8.307e-05 5.823e-05 3.270e-05 /
CHEB/ -8.970e-03 1.995e-05 1.407e-05 7.976e-06 /
DUPLICATE
|
| 529. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -38.0 | -14.7 | -7.0 | -3.2 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -38.0 | -14.8 | -7.0 | -3.2 |
|---|
Chebyshev(coeffs=[[-28.91,-0.01297,-0.008961,-0.004917],[34.04,0.006882,0.004739,0.002584],[-0.03386,0.00219,0.001514,0.0008315],[-0.01857,0.0003194,0.0002244,0.0001265],[-0.01352,3.289e-05,2.396e-05,1.428e-05],[-0.005221,-1.34e-06,-6.939e-07,-1.667e-07]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 52.86
S298 (cal/mol*K) = 4.43
G298 (kcal/mol) = 51.54 |
|
|
! Library reaction: Unclassified
CH2CO(27)+CH2CO(27)(+M)=CH2CO(27)+C2H2O(128)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -2.891e+01 -1.297e-02 -8.961e-03 -4.917e-03 /
CHEB/ 3.404e+01 6.882e-03 4.739e-03 2.584e-03 /
CHEB/ -3.386e-02 2.190e-03 1.514e-03 8.315e-04 /
CHEB/ -1.857e-02 3.194e-04 2.244e-04 1.265e-04 /
CHEB/ -1.352e-02 3.289e-05 2.396e-05 1.428e-05 /
CHEB/ -5.221e-03 -1.340e-06 -6.939e-07 -1.667e-07 /
DUPLICATE
|
| 530. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -18.0 | -6.1 | -1.8 | +0.5 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -18.0 | -6.1 | -1.8 | +0.5 |
|---|
Chebyshev(coeffs=[[-10.18,-0.001006,-0.0006998,-0.0003882],[17.56,0.0007359,0.0005117,0.0002836],[0.3335,-0.0003015,-0.0002096,-0.0001162],[0.1688,-0.0001041,-7.243e-05,-4.021e-05],[0.05719,2.976e-05,2.069e-05,1.146e-05],[0.02674,8.566e-06,5.972e-06,3.325e-06]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 52.86
S298 (cal/mol*K) = 4.43
G298 (kcal/mol) = 51.54 |
|
|
! Library reaction: Unclassified
CH3(18)+CH2CO(27)(+M)=CH3(18)+C2H2O(128)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -1.018e+01 -1.006e-03 -6.998e-04 -3.882e-04 /
CHEB/ 1.756e+01 7.359e-04 5.117e-04 2.836e-04 /
CHEB/ 3.335e-01 -3.015e-04 -2.096e-04 -1.162e-04 /
CHEB/ 1.688e-01 -1.041e-04 -7.243e-05 -4.021e-05 /
CHEB/ 5.719e-02 2.976e-05 2.069e-05 1.146e-05 /
CHEB/ 2.674e-02 8.566e-06 5.972e-06 3.325e-06 /
DUPLICATE
|
| 531. |
+ .png) |
⇔ |
.png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +3.9 | +4.0 | +3.9 | +3.8 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +4.8 | +5.0 | +4.9 | +4.7 |
|---|
Chebyshev(coeffs=[[9.668,1.775,-0.14,-0.06301],[0.2048,0.1366,0.08182,0.03387],[-0.1381,0.02874,0.01941,0.01016],[-0.07758,0.006076,0.003913,0.00191],[-0.03645,0.005653,0.003383,0.001403],[-0.01513,0.0003608,0.0002917,0.0001964]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = -72.86
S298 (cal/mol*K) = -21.99
G298 (kcal/mol) = -66.31 |
|
|
! Library reaction: Unclassified
O(7)+C2H2(22)(+M)=C2H2O(128)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ 9.668e+00 1.775e+00 -1.400e-01 -6.301e-02 /
CHEB/ 2.048e-01 1.366e-01 8.182e-02 3.387e-02 /
CHEB/ -1.381e-01 2.874e-02 1.941e-02 1.016e-02 /
CHEB/ -7.758e-02 6.076e-03 3.913e-03 1.910e-03 /
CHEB/ -3.645e-02 5.653e-03 3.383e-03 1.403e-03 /
CHEB/ -1.513e-02 3.608e-04 2.917e-04 1.964e-04 /
|
| 532. |
.png) |
⇔ |
.png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +9.6 | +9.5 | +9.4 | +9.3 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +10.0 | +9.9 | +9.9 | +9.8 |
|---|
Chebyshev(coeffs=[[9.196,1.117,-0.3376,-0.01712],[-0.207,0.2107,0.01349,-0.03056],[-0.06889,0.0596,0.007231,-0.004585],[-0.03734,0.03143,0.00172,-0.0009131],[-0.02299,0.01952,0.0002479,-9.517e-05],[-0.0142,0.01234,-5.145e-05,8.64e-05]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = -52.86
S298 (cal/mol*K) = -4.43
G298 (kcal/mol) = -51.54 |
|
|
! Library reaction: Unclassified
C2H2O(128)(+M)=CH2CO(27)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ 9.196e+00 1.117e+00 -3.376e-01 -1.712e-02 /
CHEB/ -2.070e-01 2.107e-01 1.349e-02 -3.056e-02 /
CHEB/ -6.889e-02 5.960e-02 7.231e-03 -4.585e-03 /
CHEB/ -3.734e-02 3.143e-02 1.720e-03 -9.131e-04 /
CHEB/ -2.299e-02 1.952e-02 2.479e-04 -9.517e-05 /
CHEB/ -1.420e-02 1.234e-02 -5.145e-05 8.640e-05 /
|
| 533. |
.png) |
⇔ |
.png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +5.2 | +6.7 | +7.5 | +8.0 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +5.5 | +7.1 | +8.1 | +8.6 |
|---|
Chebyshev(coeffs=[[5.402,1.07,-0.3941,-0.04084],[1.96,0.388,0.07114,-0.002207],[0.493,0.1043,-0.004341,-0.004808],[0.1385,0.07817,0.001113,0.0003039],[-0.01994,0.0558,0.005223,0.00271],[-0.05467,0.03199,0.004026,0.002019]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = -2.26
S298 (cal/mol*K) = -1.77
G298 (kcal/mol) = -1.73 |
|
|
! Library reaction: Unclassified
C2H2O(128)(+M)=C2H2O(171)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ 5.402e+00 1.070e+00 -3.941e-01 -4.084e-02 /
CHEB/ 1.960e+00 3.880e-01 7.114e-02 -2.207e-03 /
CHEB/ 4.930e-01 1.043e-01 -4.341e-03 -4.808e-03 /
CHEB/ 1.385e-01 7.817e-02 1.113e-03 3.039e-04 /
CHEB/ -1.994e-02 5.580e-02 5.223e-03 2.710e-03 /
CHEB/ -5.467e-02 3.199e-02 4.026e-03 2.019e-03 /
|
| 534. |
.png) |
⇔ |
.png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +8.4 | +8.5 | +8.6 | +8.6 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +8.7 | +9.0 | +9.3 | +9.4 |
|---|
Chebyshev(coeffs=[[8.058,1.312,-0.3691,-0.01427],[0.1105,0.5475,-0.01648,-0.01315],[0.03014,0.2773,0.0001391,0.003875],[0.002595,0.1475,0.01491,0.003924],[-0.004465,0.06972,0.0175,0.003494],[-0.006401,0.02896,0.01287,0.003215]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = -23.84
S298 (cal/mol*K) = 4.04
G298 (kcal/mol) = -25.04 |
|
|
! Library reaction: Unclassified
C2H2O(603)(+M)=C2H2O(128)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ 8.058e+00 1.312e+00 -3.691e-01 -1.427e-02 /
CHEB/ 1.105e-01 5.475e-01 -1.648e-02 -1.315e-02 /
CHEB/ 3.014e-02 2.773e-01 1.391e-04 3.875e-03 /
CHEB/ 2.595e-03 1.475e-01 1.491e-02 3.924e-03 /
CHEB/ -4.465e-03 6.972e-02 1.750e-02 3.494e-03 /
CHEB/ -6.401e-03 2.896e-02 1.287e-02 3.215e-03 /
|
| 535. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -15.3 | -3.4 | +0.7 | +2.8 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -15.3 | -3.4 | +0.7 | +2.8 |
|---|
Chebyshev(coeffs=[[-7.613,-0.000531,-0.0003695,-0.000205],[17.48,0.0004656,0.0003239,0.0001797],[0.1768,-7.101e-05,-4.937e-05,-2.737e-05],[0.08578,-4.288e-05,-2.984e-05,-1.657e-05],[0.03387,-1.355e-05,-9.43e-06,-5.237e-06],[0.01264,-1.059e-06,-7.377e-07,-4.099e-07]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 52.86
S298 (cal/mol*K) = 4.43
G298 (kcal/mol) = 51.54 |
|
|
! Library reaction: Unclassified
H(6)+CH2CO(27)(+M)=H(6)+C2H2O(128)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -7.613e+00 -5.310e-04 -3.695e-04 -2.050e-04 /
CHEB/ 1.748e+01 4.656e-04 3.239e-04 1.797e-04 /
CHEB/ 1.768e-01 -7.101e-05 -4.937e-05 -2.737e-05 /
CHEB/ 8.578e-02 -4.288e-05 -2.984e-05 -1.657e-05 /
CHEB/ 3.387e-02 -1.355e-05 -9.430e-06 -5.237e-06 /
CHEB/ 1.264e-02 -1.059e-06 -7.377e-07 -4.099e-07 /
DUPLICATE
|
| 536. |
.png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -30.8 | -10.1 | -3.0 | +0.7 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -29.7 | -9.1 | -2.0 | +1.7 |
|---|
Chebyshev(coeffs=[[-27.94,1.999,-0.0003798,-0.0002108],[30.56,0.0004496,0.0003128,0.0001735],[0.1064,-8.038e-05,-5.59e-05,-3.099e-05],[0.1044,-4.937e-05,-3.436e-05,-1.907e-05],[0.06051,-1.785e-05,-1.243e-05,-6.899e-06],[0.02149,-3.495e-06,-2.432e-06,-1.35e-06]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 95.81
S298 (cal/mol*K) = 28.02
G298 (kcal/mol) = 87.46 |
|
|
! Library reaction: Unclassified
CH3CO(33)(+M)=H(6)+C2H2O(128)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -2.794e+01 1.999e+00 -3.798e-04 -2.108e-04 /
CHEB/ 3.056e+01 4.496e-04 3.128e-04 1.735e-04 /
CHEB/ 1.064e-01 -8.038e-05 -5.590e-05 -3.099e-05 /
CHEB/ 1.044e-01 -4.937e-05 -3.436e-05 -1.907e-05 /
CHEB/ 6.051e-02 -1.785e-05 -1.243e-05 -6.899e-06 /
CHEB/ 2.149e-02 -3.495e-06 -2.432e-06 -1.350e-06 /
|
| 537. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.8 | +6.0 | +6.1 | +6.2 |
|---|
Arrhenius(A=(2e+12,'cm^3/(mol*s)'), n=-0, Ea=(1.174,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -80.13
S298 (cal/mol*K) = -7.00
G298 (kcal/mol) = -78.04 |
|
|
! Library reaction: Unclassified
HCO(16)+C2H2O(128)=CO(14)+CH3CO(33) 2.000000e+12 -0.000 1.174
|
| 538. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -10.6 | -3.2 | -0.7 | +0.5 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -10.6 | -3.2 | -0.7 | +0.5 |
|---|
Chebyshev(coeffs=[[-3.589,-0.08554,-0.05577,-0.02759],[10.83,0.08385,0.05341,0.02524],[0.04195,-0.001281,0.0002304,0.001114],[-0.005803,-0.005479,-0.003615,-0.001822],[-0.01318,-0.002444,-0.001718,-0.0009678],[-0.008709,-0.0004021,-0.000308,-0.0001965]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 29.95
S298 (cal/mol*K) = -0.04
G298 (kcal/mol) = 29.96 |
|
|
! Library reaction: Unclassified
OH(8)+C2H2(22)(+M)=H(6)+C2H2O(128)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -3.589e+00 -8.554e-02 -5.577e-02 -2.759e-02 /
CHEB/ 1.083e+01 8.385e-02 5.341e-02 2.524e-02 /
CHEB/ 4.195e-02 -1.281e-03 2.304e-04 1.114e-03 /
CHEB/ -5.803e-03 -5.479e-03 -3.615e-03 -1.822e-03 /
CHEB/ -1.318e-02 -2.444e-03 -1.718e-03 -9.678e-04 /
CHEB/ -8.709e-03 -4.021e-04 -3.080e-04 -1.965e-04 /
|
| 539. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -16.1 | -3.8 | +0.3 | +2.5 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -16.1 | -3.8 | +0.3 | +2.5 |
|---|
Chebyshev(coeffs=[[-8.375,-0.0002657,-0.0001849,-0.0001026],[17.98,0.0001642,0.0001142,6.341e-05],[0.0784,1.153e-06,8.077e-07,4.531e-07],[0.03344,-1.685e-05,-1.172e-05,-6.506e-06],[0.01278,-5.228e-06,-3.638e-06,-2.019e-06],[0.005674,2.777e-06,1.933e-06,1.073e-06]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 52.86
S298 (cal/mol*K) = 4.43
G298 (kcal/mol) = 51.54 |
|
|
! Library reaction: Unclassified
H(6)+CH2CO(27)(+M)=H(6)+C2H2O(128)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -8.375e+00 -2.657e-04 -1.849e-04 -1.026e-04 /
CHEB/ 1.798e+01 1.642e-04 1.142e-04 6.341e-05 /
CHEB/ 7.840e-02 1.153e-06 8.077e-07 4.531e-07 /
CHEB/ 3.344e-02 -1.685e-05 -1.172e-05 -6.506e-06 /
CHEB/ 1.278e-02 -5.228e-06 -3.638e-06 -2.019e-06 /
CHEB/ 5.674e-03 2.777e-06 1.933e-06 1.073e-06 /
DUPLICATE
|
| 540. |
.png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -19.7 | -5.1 | -0.2 | +2.3 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -18.7 | -4.1 | +0.8 | +3.3 |
|---|
Chebyshev(coeffs=[[-17.8,2,-0.000214,-0.0001188],[21.54,0.000109,7.584e-05,4.21e-05],[0.01448,-3.13e-05,-2.177e-05,-1.207e-05],[0.04266,-3.649e-05,-2.538e-05,-1.408e-05],[0.02289,-1.666e-05,-1.159e-05,-6.431e-06],[0.0004016,-2.927e-06,-2.034e-06,-1.126e-06]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 65.51
S298 (cal/mol*K) = 27.82
G298 (kcal/mol) = 57.22 |
|
|
! Library reaction: Unclassified
C2H3O(346)(+M)=H(6)+C2H2O(128)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -1.780e+01 2.000e+00 -2.140e-04 -1.188e-04 /
CHEB/ 2.154e+01 1.090e-04 7.584e-05 4.210e-05 /
CHEB/ 1.448e-02 -3.130e-05 -2.177e-05 -1.207e-05 /
CHEB/ 4.266e-02 -3.649e-05 -2.538e-05 -1.408e-05 /
CHEB/ 2.289e-02 -1.666e-05 -1.159e-05 -6.431e-06 /
CHEB/ 4.016e-04 -2.927e-06 -2.034e-06 -1.126e-06 /
|
| 548. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.4 | +7.4 | +7.4 | +7.4 |
|---|
Arrhenius(A=(2.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -74.90
S298 (cal/mol*K) = -7.96
G298 (kcal/mol) = -72.53 |
|
|
! Library reaction: Unclassified
CH3(18)+CH2OH(32)=CH2O(19)+CH4(1) 2.400000e+13 0.000 0.000
|
| 549. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.4 | +6.2 | +6.2 | +6.1 |
|---|
Arrhenius(A=(1.01e+12,'cm^3/(mol*s)'), n=0, Ea=(-1.013,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -27.63
S298 (cal/mol*K) = 1.50
G298 (kcal/mol) = -28.07 |
|
|
! Library reaction: Unclassified
OH(8)+CH2CO(27)=CO(14)+CH2OH(32) 1.010000e+12 0.000 -1.013
|
| 550. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.1 | +6.1 | +6.1 | +6.1 |
|---|
Arrhenius(A=(1.21e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -80.53
S298 (cal/mol*K) = -6.34
G298 (kcal/mol) = -78.64 |
|
|
! Library reaction: Unclassified
CH2(T)(17)+CH2OH(32)=CH2O(19)+CH3(18) 1.210000e+12 0.000 0.000
|
| 551. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +8.3 | +8.3 | +8.3 | +8.3 |
|---|
Arrhenius(A=(1.81e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -58.23
S298 (cal/mol*K) = -7.39
G298 (kcal/mol) = -56.03 |
|
|
! Library reaction: Unclassified
HCO(16)+CH2OH(32)=CH2O(19)+CH2O(19) 1.810000e+14 0.000 0.000
|
| 553. |
.png) |
⇔ |
.png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -0.4 | +4.4 | +5.5 | +5.9 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +0.3 | +5.4 | +6.7 | +7.1 |
|---|
Chebyshev(coeffs=[[-0.3447,1.813,-0.2103,-0.025],[7.059,0.6693,0.0965,0.02115],[-0.4858,0.1805,0.01697,0.01212],[-0.2146,0.0481,0.002889,-0.001304],[-0.06945,0.009665,0.002813,-0.001797],[-0.01367,-0.0003244,0.002271,-0.0003055]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = -9.08
S298 (cal/mol*K) = 2.36
G298 (kcal/mol) = -9.79 |
|
|
! Library reaction: Unclassified
CH3O(26)(+M)=CH2OH(32)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -3.447e-01 1.813e+00 -2.103e-01 -2.500e-02 /
CHEB/ 7.059e+00 6.693e-01 9.650e-02 2.115e-02 /
CHEB/ -4.858e-01 1.805e-01 1.697e-02 1.212e-02 /
CHEB/ -2.146e-01 4.810e-02 2.889e-03 -1.304e-03 /
CHEB/ -6.945e-02 9.665e-03 2.813e-03 -1.797e-03 /
CHEB/ -1.367e-02 -3.244e-04 2.271e-03 -3.055e-04 /
|
| 554. |
+ .png) |
⇔ |
.png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +2.1 | +1.9 | +1.7 | +1.6 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +3.1 | +2.9 | +2.7 | +2.6 |
|---|
Chebyshev(coeffs=[[8,1.994,-0.004451,-0.002457],[-0.2728,0.005482,0.003797,0.002091],[-0.1209,0.0004977,0.0003485,0.0001953],[-0.02785,-0.0001718,-0.0001185,-6.475e-05],[0.003243,-0.0001381,-9.6e-05,-5.316e-05],[0.01106,-7.177e-05,-4.997e-05,-2.776e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = -98.69
S298 (cal/mol*K) = -26.50
G298 (kcal/mol) = -90.79 |
|
|
! Library reaction: Unclassified
O(7)+CH3(18)(+M)=CH2OH(32)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ 8.000e+00 1.994e+00 -4.451e-03 -2.457e-03 /
CHEB/ -2.728e-01 5.482e-03 3.797e-03 2.091e-03 /
CHEB/ -1.209e-01 4.977e-04 3.485e-04 1.953e-04 /
CHEB/ -2.785e-02 -1.718e-04 -1.185e-04 -6.475e-05 /
CHEB/ 3.243e-03 -1.381e-04 -9.600e-05 -5.316e-05 /
CHEB/ 1.106e-02 -7.177e-05 -4.997e-05 -2.776e-05 /
|
| 555. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.5 | +7.5 | +7.5 | +7.5 |
|---|
Arrhenius(A=(3.01e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -80.36
S298 (cal/mol*K) = -9.50
G298 (kcal/mol) = -77.53 |
|
|
! Library reaction: Unclassified
CH2OH(32)+C2H3(28)=CH2O(19)+C2H4(29) 3.010000e+13 0.000 0.000
|
| 556. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.4 | +6.4 | +6.4 | +6.4 |
|---|
Arrhenius(A=(2.41e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -70.68
S298 (cal/mol*K) = -9.36
G298 (kcal/mol) = -67.89 |
|
|
! Library reaction: Unclassified
CH2OH(32)+C2H5(31)=CH2O(19)+C2H6(30) 2.410000e+12 0.000 0.000
|
| 557. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.1 | +7.1 | +7.1 | +7.1 |
|---|
Arrhenius(A=(1.21e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -57.44
S298 (cal/mol*K) = -4.77
G298 (kcal/mol) = -56.02 |
|
|
! Library reaction: Unclassified
HO2(12)+CH2OH(32)=H2O2(13)+CH2O(19) 1.210000e+13 0.000 0.000
|
| 558. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -22.6 | -7.4 | -2.4 | -0.0 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -22.6 | -7.4 | -2.4 | -0.0 |
|---|
Chebyshev(coeffs=[[-14.64,-0.01203,-0.008318,-0.004567],[22.21,0.004562,0.003151,0.001728],[-0.07337,0.001867,0.001292,0.0007104],[-0.05137,0.003132,0.002155,0.001174],[-0.029,0.001566,0.001078,0.0005876],[-0.01463,-0.0001504,-0.0001017,-5.367e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 68.08
S298 (cal/mol*K) = 8.62
G298 (kcal/mol) = 65.52 |
|
|
! Library reaction: Unclassified
OH(8)+C2H4(29)(+M)=CH2(T)(17)+CH2OH(32)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -1.464e+01 -1.203e-02 -8.318e-03 -4.567e-03 /
CHEB/ 2.221e+01 4.562e-03 3.151e-03 1.728e-03 /
CHEB/ -7.337e-02 1.867e-03 1.292e-03 7.104e-04 /
CHEB/ -5.137e-02 3.132e-03 2.155e-03 1.174e-03 /
CHEB/ -2.900e-02 1.566e-03 1.078e-03 5.876e-04 /
CHEB/ -1.463e-02 -1.504e-04 -1.017e-04 -5.367e-05 /
|
| 559. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.6 | +7.6 | +7.6 | +7.6 |
|---|
Arrhenius(A=(3.61e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -103.25
S298 (cal/mol*K) = -9.03
G298 (kcal/mol) = -100.56 |
|
|
! Library reaction: Unclassified
CH2OH(32)+C2H(21)=CH2O(19)+C2H2(22) 3.610000e+13 0.000 0.000
|
| 560. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.4 | +7.4 | +7.4 | +7.5 |
|---|
Arrhenius(A=(3.01e+13,'cm^3/(mol*s)'), n=0, Ea=(0.199,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -76.25
S298 (cal/mol*K) = -4.87
G298 (kcal/mol) = -74.80 |
|
|
! Library reaction: Unclassified
CH2OH(32)+HCCO(20)=CH2O(19)+CH2CO(27) 3.010000e+13 0.000 0.199
|
| 561. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -26.4 | -9.6 | -4.4 | -1.9 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -27.1 | -9.9 | -4.5 | -2.0 |
|---|
Chebyshev(coeffs=[[-18.54,-0.9068,-0.208,0.01789],[24.5,0.6787,0.08163,-0.0416],[-0.2185,0.1337,0.05969,0.001101],[-0.1684,-0.02275,0.01461,0.007921],[-0.06768,-0.02044,-0.003454,0.00256],[-0.0007071,0.002316,-0.00418,-0.001017]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 76.25
S298 (cal/mol*K) = 4.87
G298 (kcal/mol) = 74.80 |
|
|
! Library reaction: Unclassified
CH2O(19)+CH2CO(27)(+M)=CH2OH(32)+HCCO(20)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -1.854e+01 -9.068e-01 -2.080e-01 1.789e-02 /
CHEB/ 2.450e+01 6.787e-01 8.163e-02 -4.160e-02 /
CHEB/ -2.185e-01 1.337e-01 5.969e-02 1.101e-03 /
CHEB/ -1.684e-01 -2.275e-02 1.461e-02 7.921e-03 /
CHEB/ -6.768e-02 -2.044e-02 -3.454e-03 2.560e-03 /
CHEB/ -7.071e-04 2.316e-03 -4.180e-03 -1.017e-03 /
|
| 562. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.6 | +7.2 | +7.6 | +7.8 |
|---|
Arrhenius(A=(3.06608e+07,'cm^3/(mol*s)'), n=1.91, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -82.29
S298 (cal/mol*K) = -6.95
G298 (kcal/mol) = -80.21 |
|
|
! Library reaction: Unclassified
CHO2(121)+CH2OH(32)=CH2O(19)+CH2O2(77) 3.066080e+07 1.910 0.000
|
| 563. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.7 | +6.7 | +6.7 | +6.7 |
|---|
Arrhenius(A=(4.82e+12,'cm^3/(mol*s)'), n=-0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -69.16
S298 (cal/mol*K) = -6.77
G298 (kcal/mol) = -67.14 |
|
|
! Library reaction: Unclassified
CHO2(125)+CH2OH(32)=CH2O(19)+CH2O2(77) 4.820000e+12 -0.000 0.000
|
| 564. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -32.6 | -11.8 | -4.9 | -1.5 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -32.6 | -11.8 | -4.9 | -1.5 |
|---|
Chebyshev(coeffs=[[-23.8,-1.094e-05,-7.615e-06,-4.228e-06],[30.41,-9.046e-06,-6.297e-06,-3.496e-06],[0.01457,-1.243e-06,-8.651e-07,-4.803e-07],[-0.01234,3.004e-06,2.091e-06,1.161e-06],[-0.005366,2.965e-06,2.064e-06,1.146e-06],[-0.0009933,1.288e-06,8.963e-07,4.976e-07]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 93.87
S298 (cal/mol*K) = 9.96
G298 (kcal/mol) = 90.90 |
|
|
! Library reaction: Unclassified
H(6)+CH2O2(77)(+M)=O(7)+CH2OH(32)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -2.380e+01 -1.094e-05 -7.615e-06 -4.228e-06 /
CHEB/ 3.041e+01 -9.046e-06 -6.297e-06 -3.496e-06 /
CHEB/ 1.457e-02 -1.243e-06 -8.651e-07 -4.803e-07 /
CHEB/ -1.234e-02 3.004e-06 2.091e-06 1.161e-06 /
CHEB/ -5.366e-03 2.965e-06 2.064e-06 1.146e-06 /
CHEB/ -9.933e-04 1.288e-06 8.963e-07 4.976e-07 /
|
| 565. |
+ (17).png) |
⇔ |
.png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +1.9 | +1.8 | +1.8 | +1.9 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +2.9 | +2.8 | +2.8 | +2.9 |
|---|
Chebyshev(coeffs=[[7.82,1.995,-0.003407,-0.001884],[0.06349,0.003956,0.002744,0.001514],[-0.008146,0.0004026,0.0002812,0.0001569],[0.03147,-0.0001082,-7.469e-05,-4.092e-05],[0.03751,-0.0001014,-7.048e-05,-3.903e-05],[0.02831,-5.927e-05,-4.125e-05,-2.289e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = -97.40
S298 (cal/mol*K) = -34.61
G298 (kcal/mol) = -87.09 |
|
|
! Library reaction: Unclassified
OH(8)+CH2(T)(17)(+M)=CH3O(26)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ 7.820e+00 1.995e+00 -3.407e-03 -1.884e-03 /
CHEB/ 6.349e-02 3.956e-03 2.744e-03 1.514e-03 /
CHEB/ -8.146e-03 4.026e-04 2.812e-04 1.569e-04 /
CHEB/ 3.147e-02 -1.082e-04 -7.469e-05 -4.092e-05 /
CHEB/ 3.751e-02 -1.014e-04 -7.048e-05 -3.903e-05 /
CHEB/ 2.831e-02 -5.927e-05 -4.125e-05 -2.289e-05 /
|
| 566. |
+ (17).png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +1.9 | +2.6 | +3.2 | +3.7 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +1.9 | +2.6 | +3.2 | +3.7 |
|---|
Chebyshev(coeffs=[[8.316,-0.004496,-0.003122,-0.001726],[1.032,0.004042,0.002804,0.001548],[0.4115,0.0003142,0.0002199,0.0001232],[0.1577,-0.0001585,-0.0001098,-6.039e-05],[0.05479,-0.000107,-7.443e-05,-4.128e-05],[0.01671,-4.744e-05,-3.304e-05,-1.837e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = -7.79
S298 (cal/mol*K) = -5.74
G298 (kcal/mol) = -6.08 |
|
|
! Library reaction: Unclassified
OH(8)+CH2(T)(17)(+M)=O(7)+CH3(18)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ 8.316e+00 -4.496e-03 -3.122e-03 -1.726e-03 /
CHEB/ 1.032e+00 4.042e-03 2.804e-03 1.548e-03 /
CHEB/ 4.115e-01 3.142e-04 2.199e-04 1.232e-04 /
CHEB/ 1.577e-01 -1.585e-04 -1.098e-04 -6.039e-05 /
CHEB/ 5.479e-02 -1.070e-04 -7.443e-05 -4.128e-05 /
CHEB/ 1.671e-02 -4.744e-05 -3.304e-05 -1.837e-05 /
|
| 567. |
+ (17).png) |
⇔ |
.png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +3.7 | +3.6 | +3.5 | +3.4 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +4.7 | +4.6 | +4.5 | +4.4 |
|---|
Chebyshev(coeffs=[[9.604,1.995,-0.003176,-0.001756],[-0.1068,0.003679,0.00255,0.001407],[-0.08304,0.0003811,0.0002662,0.0001486],[-0.02242,-9.339e-05,-6.442e-05,-3.523e-05],[0.003974,-9.023e-05,-6.27e-05,-3.471e-05],[0.01162,-5.434e-05,-3.781e-05,-2.098e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = -106.49
S298 (cal/mol*K) = -32.24
G298 (kcal/mol) = -96.88 |
|
|
! Library reaction: Unclassified
OH(8)+CH2(T)(17)(+M)=CH2OH(32)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ 9.604e+00 1.995e+00 -3.176e-03 -1.756e-03 /
CHEB/ -1.068e-01 3.679e-03 2.550e-03 1.407e-03 /
CHEB/ -8.304e-02 3.811e-04 2.662e-04 1.486e-04 /
CHEB/ -2.242e-02 -9.339e-05 -6.442e-05 -3.523e-05 /
CHEB/ 3.974e-03 -9.023e-05 -6.270e-05 -3.471e-05 /
CHEB/ 1.162e-02 -5.434e-05 -3.781e-05 -2.098e-05 /
|
| 568. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -32.5 | -12.2 | -5.4 | -2.1 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -33.0 | -12.4 | -5.6 | -2.2 |
|---|
Chebyshev(coeffs=[[-24,-0.6439,-0.2618,-0.03241],[29.79,0.4422,0.123,-0.02855],[0.06379,0.06016,0.04546,0.01506],[-0.0405,-0.01858,0.002872,0.01034],[-0.02322,-0.00491,-0.00213,0.001376],[-0.001977,0.01166,0.003125,-0.001055]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 91.37
S298 (cal/mol*K) = 4.59
G298 (kcal/mol) = 90.00 |
|
|
! Library reaction: Unclassified
CH2O(19)+CH2O2(77)(+M)=CHO2(121)+CH3O(26)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -2.400e+01 -6.439e-01 -2.618e-01 -3.241e-02 /
CHEB/ 2.979e+01 4.422e-01 1.230e-01 -2.855e-02 /
CHEB/ 6.379e-02 6.016e-02 4.546e-02 1.506e-02 /
CHEB/ -4.050e-02 -1.858e-02 2.872e-03 1.034e-02 /
CHEB/ -2.322e-02 -4.910e-03 -2.130e-03 1.376e-03 /
CHEB/ -1.977e-03 1.166e-02 3.125e-03 -1.055e-03 /
|
| 569. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -49.2 | -21.0 | -11.6 | -6.9 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -49.3 | -21.0 | -11.6 | -7.0 |
|---|
Chebyshev(coeffs=[[-39.6,-0.1653,-0.1016,-0.04464],[41.53,0.1422,0.08194,0.03078],[-0.05955,-0.009926,-0.002759,0.001935],[-0.0356,-0.01466,-0.009069,-0.003978],[-0.006667,-0.0007341,-0.0009482,-0.0008991],[0.00391,0.004737,0.002905,0.001257]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 129.52
S298 (cal/mol*K) = 3.89
G298 (kcal/mol) = 128.36 |
|
|
! Library reaction: Unclassified
CH2O(19)+CH2O2(77)(+M)=HCO(16)+CH3O2(36)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -3.960e+01 -1.653e-01 -1.016e-01 -4.464e-02 /
CHEB/ 4.153e+01 1.422e-01 8.194e-02 3.078e-02 /
CHEB/ -5.955e-02 -9.926e-03 -2.759e-03 1.935e-03 /
CHEB/ -3.560e-02 -1.466e-02 -9.069e-03 -3.978e-03 /
CHEB/ -6.667e-03 -7.341e-04 -9.482e-04 -8.991e-04 /
CHEB/ 3.910e-03 4.737e-03 2.905e-03 1.257e-03 /
|
| 570. |
+ (17).png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.0 | +6.6 | +7.5 | +7.9 |
|---|
Arrhenius(A=(1.6e+15,'cm^3/(mol*s)'), n=0, Ea=(11.944,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -88.58
S298 (cal/mol*K) = -9.22
G298 (kcal/mol) = -85.84 |
|
|
! Library reaction: Unclassified
CH2(T)(17)+CH2(T)(17)=H2(9)+H2CC(23) 1.600000e+15 0.000 11.944
|
| 577. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -8.7 | -1.8 | +0.6 | +1.8 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -8.7 | -1.8 | +0.6 | +1.8 |
|---|
Chebyshev(coeffs=[[-1.732,-0.03152,-0.02162,-0.01172],[10.14,0.005895,0.004019,0.002155],[0.06073,-0.01045,-0.007058,-0.003726],[0.03892,-0.006945,-0.004718,-0.002514],[0.01036,-0.002685,-0.00181,-0.0009513],[1.033e-05,-0.0001988,-0.0001136,-4.055e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 30.25
S298 (cal/mol*K) = 0.68
G298 (kcal/mol) = 30.04 |
|
|
! Library reaction: Unclassified
CH3(18)+C2H(21)(+M)=CH2(S)(24)+H2CC(23)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -1.732e+00 -3.152e-02 -2.162e-02 -1.172e-02 /
CHEB/ 1.014e+01 5.895e-03 4.019e-03 2.155e-03 /
CHEB/ 6.073e-02 -1.045e-02 -7.058e-03 -3.726e-03 /
CHEB/ 3.892e-02 -6.945e-03 -4.718e-03 -2.514e-03 /
CHEB/ 1.036e-02 -2.685e-03 -1.810e-03 -9.513e-04 /
CHEB/ 1.033e-05 -1.988e-04 -1.136e-04 -4.055e-05 /
|
| 578. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -14.3 | -4.7 | -1.4 | +0.3 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -14.3 | -4.7 | -1.4 | +0.3 |
|---|
Chebyshev(coeffs=[[-7.055,-0.03162,-0.02169,-0.01175],[14.26,0.005924,0.004038,0.002164],[0.006219,-0.01036,-0.006997,-0.003693],[0.02735,-0.006895,-0.004683,-0.002495],[0.0106,-0.002667,-0.001798,-0.0009449],[0.001892,-0.0001897,-0.0001076,-3.765e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 43.99
S298 (cal/mol*K) = 4.81
G298 (kcal/mol) = 42.56 |
|
|
! Library reaction: Unclassified
CH2(S)(24)+C2H2(22)(+M)=CH2(S)(24)+H2CC(23)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -7.055e+00 -3.162e-02 -2.169e-02 -1.175e-02 /
CHEB/ 1.426e+01 5.924e-03 4.038e-03 2.164e-03 /
CHEB/ 6.219e-03 -1.036e-02 -6.997e-03 -3.693e-03 /
CHEB/ 2.735e-02 -6.895e-03 -4.683e-03 -2.495e-03 /
CHEB/ 1.060e-02 -2.667e-03 -1.798e-03 -9.449e-04 /
CHEB/ 1.892e-03 -1.897e-04 -1.076e-04 -3.765e-05 /
|
| 579. |
.png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -54.5 | -21.2 | -10.6 | -5.5 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -53.5 | -20.2 | -9.6 | -4.5 |
|---|
Chebyshev(coeffs=[[-50.51,1.967,-0.02274,-0.01231],[48.84,0.004563,0.003116,0.001675],[-0.5793,-0.01077,-0.007265,-0.003823],[-0.2323,-0.007118,-0.004821,-0.002556],[-0.08437,-0.002853,-0.001916,-0.0009997],[-0.02433,-0.0003033,-0.0001805,-7.254e-05]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 156.79
S298 (cal/mol*K) = 39.03
G298 (kcal/mol) = 145.16 |
|
|
! Library reaction: Unclassified
C#CC(199)(+M)=CH2(S)(24)+H2CC(23)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -5.051e+01 1.967e+00 -2.274e-02 -1.231e-02 /
CHEB/ 4.884e+01 4.563e-03 3.116e-03 1.675e-03 /
CHEB/ -5.793e-01 -1.077e-02 -7.265e-03 -3.823e-03 /
CHEB/ -2.323e-01 -7.118e-03 -4.821e-03 -2.556e-03 /
CHEB/ -8.437e-02 -2.853e-03 -1.916e-03 -9.997e-04 /
CHEB/ -2.433e-02 -3.033e-04 -1.805e-04 -7.254e-05 /
|
| 580. |
.png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -35.9 | -11.8 | -3.6 | +0.4 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -34.9 | -10.8 | -2.7 | +1.4 |
|---|
Chebyshev(coeffs=[[-32.61,1.979,-0.01421,-0.00765],[35.28,-0.005009,-0.003495,-0.001948],[0.0798,-0.0118,-0.008001,-0.00425],[0.03961,-0.006553,-0.004447,-0.002364],[-0.02721,-0.002297,-0.001539,-0.0008003],[-0.04326,-1.128e-05,1.775e-05,3.305e-05]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 110.53
S298 (cal/mol*K) = 34.96
G298 (kcal/mol) = 100.11 |
|
|
! Library reaction: Unclassified
C3H4(637)(+M)=CH2(S)(24)+H2CC(23)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -3.261e+01 1.979e+00 -1.421e-02 -7.650e-03 /
CHEB/ 3.528e+01 -5.009e-03 -3.495e-03 -1.948e-03 /
CHEB/ 7.980e-02 -1.180e-02 -8.001e-03 -4.250e-03 /
CHEB/ 3.961e-02 -6.553e-03 -4.447e-03 -2.364e-03 /
CHEB/ -2.721e-02 -2.297e-03 -1.539e-03 -8.003e-04 /
CHEB/ -4.326e-02 -1.128e-05 1.775e-05 3.305e-05 /
|
| 581. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -18.7 | -4.1 | +0.7 | +3.0 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -18.7 | -4.1 | +0.7 | +3.0 |
|---|
Chebyshev(coeffs=[[-10.87,-0.0582,-0.03862,-0.01974],[21.48,0.06479,0.04247,0.02122],[-0.1164,-0.002711,-0.001161,3.531e-06],[-0.05622,-0.003922,-0.002667,-0.001421],[-0.0224,-0.00117,-0.0008455,-0.0004973],[-0.008918,9.042e-05,3.727e-05,-2.684e-06]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 67.27
S298 (cal/mol*K) = 15.72
G298 (kcal/mol) = 62.58 |
|
|
! Library reaction: Unclassified
H(6)+C3H4(718)(+M)=CH2(T)(17)+C2H3(28)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -1.087e+01 -5.820e-02 -3.862e-02 -1.974e-02 /
CHEB/ 2.148e+01 6.479e-02 4.247e-02 2.122e-02 /
CHEB/ -1.164e-01 -2.711e-03 -1.161e-03 3.531e-06 /
CHEB/ -5.622e-02 -3.922e-03 -2.667e-03 -1.421e-03 /
CHEB/ -2.240e-02 -1.170e-03 -8.455e-04 -4.973e-04 /
CHEB/ -8.918e-03 9.042e-05 3.727e-05 -2.684e-06 /
|
| 586. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +0.6 | +3.3 | +4.3 | +4.9 |
|---|
Arrhenius(A=(4.29414e+06,'cm^3/(mol*s)'), n=1.632, Ea=(10.108,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -4.50
S298 (cal/mol*K) = -2.94
G298 (kcal/mol) = -3.63 |
|
|
! Library reaction: Unclassified
H2O2(13)+C3H3(635)=HO2(12)+C#CC(199) 4.294140e+06 1.632 10.108
|
| 588. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.3 | +7.3 | +7.3 | +7.3 |
|---|
Arrhenius(A=(1.81e+13,'cm^3/(mol*s)'), n=-0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -61.94
S298 (cal/mol*K) = -7.71
G298 (kcal/mol) = -59.65 |
|
|
! Library reaction: Unclassified
CH2OH(32)+C3H3(635)=CH2O(19)+C#CC(199) 1.810000e+13 -0.000 0.000
|
| 589. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.8 | +7.8 | +7.8 | +7.8 |
|---|
Arrhenius(A=(7.23e+13,'cm^3/(mol*s)'), n=0, Ea=(0.183,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -71.02
S298 (cal/mol*K) = -5.34
G298 (kcal/mol) = -69.43 |
|
|
! Library reaction: Unclassified
CH3O(26)+C3H3(635)=CH2O(19)+C#CC(199) 7.230000e+13 0.000 0.183
|
| 590. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.9 | +6.8 | +6.7 | +6.7 |
|---|
Arrhenius(A=(1.14226e+14,'cm^3/(mol*s)'), n=-0.413, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -55.98
S298 (cal/mol*K) = -7.29
G298 (kcal/mol) = -53.80 |
|
|
! Library reaction: Unclassified
C2H5(31)+C3H3(635)=C2H4(29)+C#CC(199) 1.142259e+14 -0.413 0.000
|
| 592. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.6 | +6.6 | +6.5 | +6.5 |
|---|
Arrhenius(A=(1.7146e+13,'cm^3/(mol*s)'), n=-0.225, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -56.26
S298 (cal/mol*K) = -9.46
G298 (kcal/mol) = -53.44 |
|
|
! Library reaction: Unclassified
C2H3(28)+C3H3(635)=C2H2(22)+C#CC(199) 1.714596e+13 -0.225 0.000
|
| 593. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.3 | +7.3 | +7.3 | +7.3 |
|---|
Arrhenius(A=(1.81e+13,'cm^3/(mol*s)'), n=-0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -90.63
S298 (cal/mol*K) = -10.71
G298 (kcal/mol) = -87.44 |
|
|
! Library reaction: Unclassified
CHO2(125)+C3H3(635)=CO2(15)+C#CC(199) 1.810000e+13 -0.000 0.000
|
| 594. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.7 | +5.8 | +5.9 | +6.0 |
|---|
Arrhenius(A=(9.661e+09,'cm^3/(mol*s)'), n=0.617, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -103.76
S298 (cal/mol*K) = -10.89
G298 (kcal/mol) = -100.51 |
|
|
! Library reaction: Unclassified
CHO2(121)+C3H3(635)=CO2(15)+C#CC(199) 9.661000e+09 0.617 0.000
|
| 595. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.3 | +7.3 | +7.3 | +7.3 |
|---|
Arrhenius(A=(1.81e+13,'cm^3/(mol*s)'), n=-0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -79.37
S298 (cal/mol*K) = -5.66
G298 (kcal/mol) = -77.68 |
|
|
! Library reaction: Unclassified
C2H3O(346)+C3H3(635)=CH2CO(27)+C#CC(199) 1.810000e+13 -0.000 0.000
|
| 596. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.1 | +6.2 | +6.1 | +6.0 |
|---|
Arrhenius(A=(2.03887e+18,'cm^3/(mol*s)'), n=-1.804, Ea=(2.984,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -49.06
S298 (cal/mol*K) = -5.46
G298 (kcal/mol) = -47.44 |
|
|
! Library reaction: Unclassified
CH3CO(33)+C3H3(635)=CH2CO(27)+C#CC(199) 2.038869e+18 -1.804 2.984
|
| 598. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -31.0 | -11.4 | -5.5 | -2.8 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -31.5 | -11.6 | -5.6 | -2.8 |
|---|
Chebyshev(coeffs=[[-23.02,-0.6346,-0.2356,-0.01642],[28.65,0.5106,0.1558,-0.01399],[-0.51,0.1169,0.06302,0.0161],[-0.3006,-0.01679,0.006964,0.01075],[-0.1217,-0.01159,-0.005606,-1.017e-05],[-0.03142,0.005587,-0.001094,-0.002301]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 90.63
S298 (cal/mol*K) = 10.71
G298 (kcal/mol) = 87.44 |
|
|
! Library reaction: Unclassified
CO2(15)+C#CC(199)(+M)=CHO2(125)+C3H3(635)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -2.302e+01 -6.346e-01 -2.356e-01 -1.642e-02 /
CHEB/ 2.865e+01 5.106e-01 1.558e-01 -1.399e-02 /
CHEB/ -5.100e-01 1.169e-01 6.302e-02 1.610e-02 /
CHEB/ -3.006e-01 -1.679e-02 6.964e-03 1.075e-02 /
CHEB/ -1.217e-01 -1.159e-02 -5.606e-03 -1.017e-05 /
CHEB/ -3.142e-02 5.587e-03 -1.094e-03 -2.301e-03 /
|
| 599. |
+ .png) |
⇔ |
.png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +5.7 | +6.4 | +6.5 | +6.2 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +5.7 | +6.6 | +6.9 | +6.8 |
|---|
Chebyshev(coeffs=[[11.83,0.3814,-0.07369,-0.004029],[0.3202,0.6283,-0.08695,-0.01178],[-0.01714,0.3485,-0.01386,-0.01558],[-0.1187,0.132,0.0178,-0.007397],[-0.1299,0.02755,0.01564,0.0006989],[-0.09565,-0.004018,0.005816,0.002806]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = -45.75
S298 (cal/mol*K) = -24.98
G298 (kcal/mol) = -38.31 |
|
|
! Library reaction: Unclassified
H(6)+C3H3(635)(+M)=C3H4(637)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ 1.183e+01 3.814e-01 -7.369e-02 -4.029e-03 /
CHEB/ 3.202e-01 6.283e-01 -8.695e-02 -1.178e-02 /
CHEB/ -1.714e-02 3.485e-01 -1.386e-02 -1.558e-02 /
CHEB/ -1.187e-01 1.320e-01 1.780e-02 -7.397e-03 /
CHEB/ -1.299e-01 2.755e-02 1.564e-02 6.989e-04 /
CHEB/ -9.565e-02 -4.018e-03 5.816e-03 2.806e-03 /
|
| 600. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -37.4 | -14.2 | -6.5 | -2.7 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -37.7 | -14.3 | -6.5 | -2.7 |
|---|
Chebyshev(coeffs=[[-28.45,-0.3467,-0.1777,-0.04927],[34.01,0.3251,0.15,0.02569],[0.08024,0.03482,0.02966,0.01845],[-0.04859,-0.02902,-0.01122,0.001094],[-0.05219,-0.01704,-0.01044,-0.004195],[-0.02574,0.0005048,-0.001157,-0.001801]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 103.76
S298 (cal/mol*K) = 10.89
G298 (kcal/mol) = 100.51 |
|
|
! Library reaction: Unclassified
CO2(15)+C#CC(199)(+M)=CHO2(121)+C3H3(635)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -2.845e+01 -3.467e-01 -1.777e-01 -4.927e-02 /
CHEB/ 3.401e+01 3.251e-01 1.500e-01 2.569e-02 /
CHEB/ 8.024e-02 3.482e-02 2.966e-02 1.845e-02 /
CHEB/ -4.859e-02 -2.902e-02 -1.122e-02 1.094e-03 /
CHEB/ -5.219e-02 -1.704e-02 -1.044e-02 -4.195e-03 /
CHEB/ -2.574e-02 5.048e-04 -1.157e-03 -1.801e-03 /
|
| 602. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -2.6 | +2.2 | +4.1 | +5.2 |
|---|
Arrhenius(A=(0.04464,'cm^3/(mol*s)'), n=4.34, Ea=(15.9,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 8.73
S298 (cal/mol*K) = 1.65
G298 (kcal/mol) = 8.24 |
|
|
! Library reaction: Unclassified
C2H6(30)+C3H3(635)=C2H5(31)+C#CC(199) 4.464000e-02 4.340 15.900
|
| 603. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +3.8 | +5.2 | +6.0 | +6.6 |
|---|
Arrhenius(A=(0.02076,'cm^3/(mol*s)'), n=4.34, Ea=(0.6,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -18.42
S298 (cal/mol*K) = -1.79
G298 (kcal/mol) = -17.89 |
|
|
! Library reaction: Unclassified
C2H3(28)+C#CC(199)=C2H4(29)+C3H3(635) 2.076000e-02 4.340 0.600
|
| 607. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.9 | +7.2 | +7.3 | +7.3 |
|---|
Arrhenius(A=(3.01e+13,'cm^3/(mol*s)'), n=0, Ea=(1.273,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -61.15
S298 (cal/mol*K) = -7.36
G298 (kcal/mol) = -58.96 |
|
|
! Library reaction: Unclassified
CH2OH(32)+C3H3(635)=CH2O(19)+C3H4(718) 3.010000e+13 0.000 1.273
|
| 608. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.8 | +7.8 | +7.8 | +7.8 |
|---|
Arrhenius(A=(7.23e+13,'cm^3/(mol*s)'), n=0, Ea=(0.214,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -70.24
S298 (cal/mol*K) = -4.99
G298 (kcal/mol) = -68.75 |
|
|
! Library reaction: Unclassified
CH3O(26)+C3H3(635)=CH2O(19)+C3H4(718) 7.230000e+13 0.000 0.214
|
| 609. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.2 | +6.3 | +6.2 | +6.2 |
|---|
Arrhenius(A=(4.56e+14,'cm^3/(mol*s)'), n=-0.7, Ea=(1.322,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -55.19
S298 (cal/mol*K) = -6.94
G298 (kcal/mol) = -53.12 |
|
|
! Library reaction: Unclassified
C2H5(31)+C3H3(635)=C2H4(29)+C3H4(718) 4.560000e+14 -0.700 1.322
|
| 611. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.6 | +6.5 | +6.5 | +6.4 |
|---|
Arrhenius(A=(2.76872e+13,'cm^3/(mol*s)'), n=-0.304, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -55.47
S298 (cal/mol*K) = -9.11
G298 (kcal/mol) = -52.75 |
|
|
! Library reaction: Unclassified
C2H3(28)+C3H3(635)=C2H2(22)+C3H4(718) 2.768720e+13 -0.304 0.000
|
| 612. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.5 | +7.5 | +7.5 | +7.5 |
|---|
Arrhenius(A=(3.01e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -89.84
S298 (cal/mol*K) = -10.36
G298 (kcal/mol) = -86.75 |
|
|
! Library reaction: Unclassified
CHO2(125)+C3H3(635)=CO2(15)+C3H4(718) 3.010000e+13 0.000 0.000
|
| 613. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.7 | +5.8 | +5.9 | +6.0 |
|---|
Arrhenius(A=(9.661e+09,'cm^3/(mol*s)'), n=0.617, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -102.97
S298 (cal/mol*K) = -10.54
G298 (kcal/mol) = -99.83 |
|
|
! Library reaction: Unclassified
CHO2(121)+C3H3(635)=CO2(15)+C3H4(718) 9.661000e+09 0.617 0.000
|
| 615. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.9 | +6.2 | +6.3 | +6.4 |
|---|
Arrhenius(A=(7.88004e+09,'cm^3/(mol*s)'), n=0.754, Ea=(0.014,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -3.71
S298 (cal/mol*K) = -2.59
G298 (kcal/mol) = -2.94 |
|
|
! Library reaction: Unclassified
H2O2(13)+C3H3(635)=HO2(12)+C3H4(718) 7.880040e+09 0.754 0.014
|
| 616. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -30.7 | -10.8 | -4.3 | -1.3 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -31.5 | -11.1 | -4.5 | -1.4 |
|---|
Chebyshev(coeffs=[[-22.42,-0.9215,-0.2623,0.00893],[29.09,0.6063,0.07893,-0.05857],[-0.08501,0.1668,0.07052,-0.0006313],[-0.1103,-0.003472,0.02587,0.01491],[-0.08178,-0.02657,-0.0003541,0.008675],[-0.03962,-0.007364,-0.004595,0.0007514]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 89.84
S298 (cal/mol*K) = 10.36
G298 (kcal/mol) = 86.75 |
|
|
! Library reaction: Unclassified
CO2(15)+C3H4(718)(+M)=CHO2(125)+C3H3(635)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -2.242e+01 -9.215e-01 -2.623e-01 8.930e-03 /
CHEB/ 2.909e+01 6.063e-01 7.893e-02 -5.857e-02 /
CHEB/ -8.501e-02 1.668e-01 7.052e-02 -6.313e-04 /
CHEB/ -1.103e-01 -3.472e-03 2.587e-02 1.491e-02 /
CHEB/ -8.178e-02 -2.657e-02 -3.541e-04 8.675e-03 /
CHEB/ -3.962e-02 -7.364e-03 -4.595e-03 7.514e-04 /
|
| 617. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -36.2 | -13.0 | -5.4 | -1.7 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -37.1 | -13.4 | -5.5 | -1.8 |
|---|
Chebyshev(coeffs=[[-27.3,-1.026,-0.224,0.02322],[33.8,0.7647,0.05562,-0.06492],[0.08304,0.2296,0.08968,-0.007628],[-0.06342,0.002718,0.04037,0.01712],[-0.06707,-0.04487,-6.922e-05,0.01279],[-0.03554,-0.0283,-0.01229,0.002138]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 102.97
S298 (cal/mol*K) = 10.54
G298 (kcal/mol) = 99.83 |
|
|
! Library reaction: Unclassified
CO2(15)+C3H4(718)(+M)=CHO2(121)+C3H3(635)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -2.730e+01 -1.026e+00 -2.240e-01 2.322e-02 /
CHEB/ 3.380e+01 7.647e-01 5.562e-02 -6.492e-02 /
CHEB/ 8.304e-02 2.296e-01 8.968e-02 -7.628e-03 /
CHEB/ -6.342e-02 2.718e-03 4.037e-02 1.712e-02 /
CHEB/ -6.707e-02 -4.487e-02 -6.922e-05 1.279e-02 /
CHEB/ -3.554e-02 -2.830e-02 -1.229e-02 2.138e-03 /
|
| 618. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.5 | +7.5 | +7.5 | +7.5 |
|---|
Arrhenius(A=(3.01e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -78.58
S298 (cal/mol*K) = -5.31
G298 (kcal/mol) = -76.99 |
|
|
! Library reaction: Unclassified
C2H3O(346)+C3H3(635)=CH2CO(27)+C3H4(718) 3.010000e+13 0.000 0.000
|
| 619. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.1 | +6.2 | +6.1 | +6.0 |
|---|
Arrhenius(A=(2.03887e+18,'cm^3/(mol*s)'), n=-1.804, Ea=(3.119,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -48.28
S298 (cal/mol*K) = -5.11
G298 (kcal/mol) = -46.75 |
|
|
! Library reaction: Unclassified
CH3CO(33)+C3H3(635)=CH2CO(27)+C3H4(718) 2.038869e+18 -1.804 3.119
|
| 621. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -5.0 | +1.2 | +3.6 | +4.9 |
|---|
Arrhenius(A=(0.1052,'cm^3/(mol*s)'), n=4.34, Ea=(22.2,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 19.21
S298 (cal/mol*K) = 2.14
G298 (kcal/mol) = 18.57 |
|
|
! Library reaction: Unclassified
C2H4(29)+C3H3(635)=C2H3(28)+C3H4(718) 1.052000e-01 4.340 22.200
|
| 622. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +2.4 | +4.3 | +5.4 | +6.2 |
|---|
Arrhenius(A=(2.52712e-09,'cm^3/(mol*s)'), n=6.304, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -19.37
S298 (cal/mol*K) = 1.02
G298 (kcal/mol) = -19.67 |
|
|
! Library reaction: Unclassified
CH2(T)(17)+C3H4(718)=CH3(18)+C3H3(635) 2.527124e-09 6.304 0.000
|
| 623. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +3.5 | +5.2 | +5.9 | +6.3 |
|---|
Arrhenius(A=(2.19904e+07,'cm^3/(mol*s)'), n=1.664, Ea=(5.23,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -18.58
S298 (cal/mol*K) = 1.37
G298 (kcal/mol) = -18.99 |
|
|
! Library reaction: Unclassified
CH2(T)(17)+C#CC(199)=CH3(18)+C3H3(635) 2.199036e+07 1.664 5.230
|
| 624. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +1.0 | +3.3 | +4.4 | +5.0 |
|---|
Arrhenius(A=(3.1903,'cm^3/(mol*s)'), n=3.389, Ea=(6.122,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -2.93
S298 (cal/mol*K) = 0.03
G298 (kcal/mol) = -2.94 |
|
|
! Library reaction: Unclassified
CH2O(19)+C3H3(635)=HCO(16)+C3H4(718) 3.190300e+00 3.389 6.122
|
| 625. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -3.0 | +1.9 | +3.7 | +4.7 |
|---|
Arrhenius(A=(6050.48,'cm^3/(mol*s)'), n=2.718, Ea=(18.553,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -3.71
S298 (cal/mol*K) = -0.32
G298 (kcal/mol) = -3.62 |
|
|
! Library reaction: Unclassified
CH2O(19)+C3H3(635)=HCO(16)+C#CC(199) 6.050480e+03 2.718 18.553
|
| 626. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -2.7 | +2.3 | +4.3 | +5.5 |
|---|
Arrhenius(A=(0.099,'cm^3/(mol*s)'), n=4.34, Ea=(17,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 9.52
S298 (cal/mol*K) = 2.00
G298 (kcal/mol) = 8.93 |
|
|
! Library reaction: Unclassified
C2H6(30)+C3H3(635)=C2H5(31)+C3H4(718) 9.900000e-02 4.340 17.000
|
| 629. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +2.6 | +5.1 | +6.2 | +6.8 |
|---|
Arrhenius(A=(5556.84,'cm^3/(mol*s)'), n=2.98, Ea=(7.21,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -15.10
S298 (cal/mol*K) = 2.49
G298 (kcal/mol) = -15.84 |
|
|
! Library reaction: Unclassified
HCCO(20)+C3H4(718)=CH2CO(27)+C3H3(635) 5.556840e+03 2.980 7.210
|
| 630. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +1.7 | +3.9 | +5.2 | +6.1 |
|---|
Arrhenius(A=(3.71082e-11,'cm^3/(mol*s)'), n=6.857, Ea=(0.883,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -14.31
S298 (cal/mol*K) = 2.84
G298 (kcal/mol) = -15.16 |
|
|
! Library reaction: Unclassified
HCCO(20)+C#CC(199)=CH2CO(27)+C3H3(635) 3.710820e-11 6.857 0.883
|
| 632. |
.png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -48.8 | -17.8 | -7.9 | -3.2 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -47.8 | -16.8 | -6.9 | -2.2 |
|---|
Chebyshev(coeffs=[[-45.04,1.931,-0.04523,-0.02281],[45.38,0.07288,0.04723,0.02308],[-0.4468,-0.001947,-0.0004298,0.0005829],[-0.1972,-0.003116,-0.002106,-0.001108],[-0.07664,-0.0009418,-0.0006837,-0.000405],[-0.02625,2.583e-05,-8.638e-06,-2.898e-05]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 145.13
S298 (cal/mol*K) = 36.99
G298 (kcal/mol) = 134.10 |
|
|
! Library reaction: Unclassified
C3H3(635)(+M)=CH2(T)(17)+C2H(21)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -4.504e+01 1.931e+00 -4.523e-02 -2.281e-02 /
CHEB/ 4.538e+01 7.288e-02 4.723e-02 2.308e-02 /
CHEB/ -4.468e-01 -1.947e-03 -4.298e-04 5.829e-04 /
CHEB/ -1.972e-01 -3.116e-03 -2.106e-03 -1.108e-03 /
CHEB/ -7.664e-02 -9.418e-04 -6.837e-04 -4.050e-04 /
CHEB/ -2.625e-02 2.583e-05 -8.638e-06 -2.898e-05 /
|
| 633. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -19.3 | -5.6 | -1.2 | +0.9 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -19.3 | -5.6 | -1.2 | +0.9 |
|---|
Chebyshev(coeffs=[[-11.7,-0.02039,-0.01404,-0.007654],[20.17,-0.00996,-0.006742,-0.003571],[-0.2435,-0.01017,-0.006901,-0.00367],[-0.08903,-0.006259,-0.004233,-0.002237],[-0.03195,-0.002621,-0.001752,-0.0009072],[-0.01208,-0.0002678,-0.0001539,-5.599e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 64.77
S298 (cal/mol*K) = 9.97
G298 (kcal/mol) = 61.80 |
|
|
! Library reaction: Unclassified
H(6)+C3H3(635)(+M)=CH2(S)(24)+H2CC(23)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -1.170e+01 -2.039e-02 -1.404e-02 -7.654e-03 /
CHEB/ 2.017e+01 -9.960e-03 -6.742e-03 -3.571e-03 /
CHEB/ -2.435e-01 -1.017e-02 -6.901e-03 -3.670e-03 /
CHEB/ -8.903e-02 -6.259e-03 -4.233e-03 -2.237e-03 /
CHEB/ -3.195e-02 -2.621e-03 -1.752e-03 -9.072e-04 /
CHEB/ -1.208e-02 -2.678e-04 -1.539e-04 -5.599e-05 /
|
| 634. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -6.3 | -0.8 | +1.2 | +2.2 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -6.3 | -0.8 | +1.2 | +2.2 |
|---|
Chebyshev(coeffs=[[0.5879,-0.007584,-0.005259,-0.002902],[7.982,0.003309,0.002289,0.001257],[0.1905,0.0007831,0.0005437,0.0003006],[0.05617,0.0004817,0.000334,0.0001843],[0.01261,0.0001952,0.0001356,7.511e-05],[-0.001019,8.077e-05,5.622e-05,3.122e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = -42.85
S298 (cal/mol*K) = -7.37
G298 (kcal/mol) = -40.66 |
|
|
! Library reaction: Unclassified
HO2(12)+C3H3(635)(+M)=O2(2)+C#CC(199)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ 5.879e-01 -7.584e-03 -5.259e-03 -2.902e-03 /
CHEB/ 7.982e+00 3.309e-03 2.289e-03 1.257e-03 /
CHEB/ 1.905e-01 7.831e-04 5.437e-04 3.006e-04 /
CHEB/ 5.617e-02 4.817e-04 3.340e-04 1.843e-04 /
CHEB/ 1.261e-02 1.952e-04 1.356e-04 7.511e-05 /
CHEB/ -1.019e-03 8.077e-05 5.622e-05 3.122e-05 /
|
| 635. |
+ .png) |
⇔ |
.png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +4.5 | +5.0 | +5.0 | +5.1 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +4.0 | +4.8 | +4.9 | +5.0 |
|---|
Chebyshev(coeffs=[[10.23,-0.6639,-0.2329,-0.01422],[0.8822,0.5891,0.1473,-0.03177],[-0.03506,0.04897,0.05898,0.02373],[-0.05626,-0.02244,0.0006697,0.01056],[-0.002076,0.0007226,-0.002958,-0.0007826],[0.0147,0.009403,0.002683,-0.0009246]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = -22.63
S298 (cal/mol*K) = -35.24
G298 (kcal/mol) = -12.13 |
|
|
! Library reaction: Unclassified
O2(2)+C3H3(635)(+M)=S(1002)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ 1.023e+01 -6.639e-01 -2.329e-01 -1.422e-02 /
CHEB/ 8.822e-01 5.891e-01 1.473e-01 -3.177e-02 /
CHEB/ -3.506e-02 4.897e-02 5.898e-02 2.373e-02 /
CHEB/ -5.626e-02 -2.244e-02 6.697e-04 1.056e-02 /
CHEB/ -2.076e-03 7.226e-04 -2.958e-03 -7.826e-04 /
CHEB/ 1.470e-02 9.403e-03 2.683e-03 -9.246e-04 /
DUPLICATE
|
| 636. |
+ .png) |
⇔ |
.png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +3.8 | +3.7 | +3.4 | +3.1 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +3.6 | +4.1 | +4.0 | +3.9 |
|---|
Chebyshev(coeffs=[[9.135,0.3819,-0.2959,-0.04499],[0.09529,1.203,0.1045,-0.009019],[-0.312,0.2496,0.06439,0.005178],[-0.09769,-0.009416,0.01834,0.005177],[-0.01619,-0.004328,0.00573,0.002188],[-0.01499,0.01505,0.00727,0.00161]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = -22.63
S298 (cal/mol*K) = -35.24
G298 (kcal/mol) = -12.13 |
|
|
! Library reaction: Unclassified
O2(2)+C3H3(635)(+M)=S(1002)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ 9.135e+00 3.819e-01 -2.959e-01 -4.499e-02 /
CHEB/ 9.529e-02 1.203e+00 1.045e-01 -9.019e-03 /
CHEB/ -3.120e-01 2.496e-01 6.439e-02 5.178e-03 /
CHEB/ -9.769e-02 -9.416e-03 1.834e-02 5.177e-03 /
CHEB/ -1.619e-02 -4.328e-03 5.730e-03 2.188e-03 /
CHEB/ -1.499e-02 1.505e-02 7.270e-03 1.610e-03 /
DUPLICATE
|
| 637. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.3 | +7.5 | +8.2 | +8.6 |
|---|
Arrhenius(A=(1877.06,'cm^3/(mol*s)'), n=3.46, Ea=(0.7,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -11.58
S298 (cal/mol*K) = 6.76
G298 (kcal/mol) = -13.59 |
|
|
! Library reaction: Unclassified
O(7)+C3H4(718)=OH(8)+C3H3(635) 1.877056e+03 3.460 0.700
|
| 638. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +3.6 | +5.8 | +6.6 | +7.1 |
|---|
Arrhenius(A=(9.9e+08,'cm^3/(mol*s)'), n=1.5, Ea=(7.886,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -10.79
S298 (cal/mol*K) = 7.11
G298 (kcal/mol) = -12.91 |
|
|
! Library reaction: Unclassified
O(7)+C#CC(199)=OH(8)+C3H3(635) 9.900000e+08 1.500 7.886
|
| 639. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.7 | +5.6 | +5.8 | +5.9 |
|---|
Arrhenius(A=(1.21529e+13,'cm^3/(mol*s)'), n=-0.213, Ea=(4.063,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -8.61
S298 (cal/mol*K) = 2.56
G298 (kcal/mol) = -9.37 |
|
|
! Library reaction: Unclassified
OH(8)+CH2O3(747)=H2O(3)+CHO3(309) 1.215286e+13 -0.213 4.063
|
| 640. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -23.6 | -8.9 | -3.7 | -1.0 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -24.4 | -9.1 | -3.8 | -1.1 |
|---|
Chebyshev(coeffs=[[-15.62,-0.8884,-0.2493,0.003715],[21.6,0.6794,0.08176,-0.06666],[0.4288,0.1175,0.07556,0.004941],[0.0866,-0.03191,0.0137,0.01644],[0.01932,-0.03419,-0.01007,0.005734],[0.0113,-0.009359,-0.007873,-0.001649]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = -11.98
S298 (cal/mol*K) = -0.59
G298 (kcal/mol) = -11.81 |
|
|
! Library reaction: Unclassified
CO(14)+CH2O3(747)(+M)=CO2(15)+CH2O2(77)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -1.562e+01 -8.884e-01 -2.493e-01 3.715e-03 /
CHEB/ 2.160e+01 6.794e-01 8.176e-02 -6.666e-02 /
CHEB/ 4.288e-01 1.175e-01 7.556e-02 4.941e-03 /
CHEB/ 8.660e-02 -3.191e-02 1.370e-02 1.644e-02 /
CHEB/ 1.932e-02 -3.419e-02 -1.007e-02 5.734e-03 /
CHEB/ 1.130e-02 -9.359e-03 -7.873e-03 -1.649e-03 /
|
| 641. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +2.8 | +4.8 | +5.7 | +6.1 |
|---|
Arrhenius(A=(284995,'cm^3/(mol*s)'), n=2.226, Ea=(6.004,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -5.95
S298 (cal/mol*K) = -5.25
G298 (kcal/mol) = -4.39 |
|
|
! Library reaction: Unclassified
H2(9)+CHO3(309)=H(6)+CH2O3(747) 2.849952e+05 2.226 6.004
|
| 642. |
+ .png) |
⇔ |
.png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +7.9 | +7.7 | +7.2 | +6.7 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +7.9 | +7.9 | +7.6 | +7.3 |
|---|
Chebyshev(coeffs=[[13.51,0.3935,-0.07946,0.007105],[-0.6268,0.6072,-0.08812,-0.004648],[-0.3908,0.3111,-0.00126,-0.01483],[-0.2041,0.113,0.026,-0.006514],[-0.09749,0.0285,0.01775,0.001541],[-0.04499,0.003493,0.006098,0.002974]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = -111.75
S298 (cal/mol*K) = -40.18
G298 (kcal/mol) = -99.78 |
|
|
! Library reaction: Unclassified
OH(8)+CHO2(125)(+M)=CH2O3(747)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ 1.351e+01 3.935e-01 -7.946e-02 7.105e-03 /
CHEB/ -6.268e-01 6.072e-01 -8.812e-02 -4.648e-03 /
CHEB/ -3.908e-01 3.111e-01 -1.260e-03 -1.483e-02 /
CHEB/ -2.041e-01 1.130e-01 2.600e-02 -6.514e-03 /
CHEB/ -9.749e-02 2.850e-02 1.775e-02 1.541e-03 /
CHEB/ -4.499e-02 3.493e-03 6.098e-03 2.974e-03 /
|
| 643. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +3.3 | +4.4 | +5.1 | +5.5 |
|---|
Arrhenius(A=(0.281224,'cm^3/(mol*s)'), n=3.655, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -7.35
S298 (cal/mol*K) = -6.90
G298 (kcal/mol) = -5.29 |
|
|
! Library reaction: Unclassified
OH(8)+CHO3(309)=O(7)+CH2O3(747) 2.812240e-01 3.655 0.000
|
| 644. |
+ .png) |
⇔ |
.png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +7.6 | +7.3 | +6.6 | +5.9 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +7.6 | +7.6 | +7.2 | +6.7 |
|---|
Chebyshev(coeffs=[[13.06,0.5349,-0.08469,0.003497],[-0.7875,0.8106,-0.08154,-0.0115],[-0.5257,0.376,0.02336,-0.01706],[-0.2593,0.1004,0.0439,-0.002821],[-0.11,0.001196,0.0223,0.005557],[-0.04329,-0.01467,0.004269,0.004296]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = -110.16
S298 (cal/mol*K) = -28.85
G298 (kcal/mol) = -101.56 |
|
|
! Library reaction: Unclassified
H(6)+CHO3(309)(+M)=CH2O3(747)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ 1.306e+01 5.349e-01 -8.469e-02 3.497e-03 /
CHEB/ -7.875e-01 8.106e-01 -8.154e-02 -1.150e-02 /
CHEB/ -5.257e-01 3.760e-01 2.336e-02 -1.706e-02 /
CHEB/ -2.593e-01 1.004e-01 4.390e-02 -2.821e-03 /
CHEB/ -1.100e-01 1.196e-03 2.230e-02 5.557e-03 /
CHEB/ -4.329e-02 -1.467e-02 4.269e-03 4.296e-03 /
|
| 645. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +8.5 | +7.5 | +6.9 | +6.5 |
|---|
Arrhenius(A=(2.48e+23,'cm^3/(mol*s)'), n=-3.29, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -94.47
S298 (cal/mol*K) = -7.83
G298 (kcal/mol) = -92.14 |
|
|
! Library reaction: Unclassified
HCO(16)+CHO3(309)=CO(14)+CH2O3(747) 2.480000e+23 -3.290 0.000
|
| 646. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.6 | +7.2 | +7.6 | +7.8 |
|---|
Arrhenius(A=(3.06608e+07,'cm^3/(mol*s)'), n=1.91, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -108.77
S298 (cal/mol*K) = -10.50
G298 (kcal/mol) = -105.64 |
|
|
! Library reaction: Unclassified
CHO2(125)+CHO3(309)=CO2(15)+CH2O3(747) 3.066080e+07 1.910 0.000
|
| 647. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.9 | +6.1 | +6.2 | +6.3 |
|---|
Arrhenius(A=(2.17548e+10,'cm^3/(mol*s)'), n=0.59, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -121.90
S298 (cal/mol*K) = -10.69
G298 (kcal/mol) = -118.72 |
|
|
! Library reaction: Unclassified
CHO2(121)+CHO3(309)=CO2(15)+CH2O3(747) 2.175480e+10 0.590 0.000
|
| 648. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -23.6 | -9.1 | -4.0 | -1.4 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -23.6 | -9.1 | -4.1 | -1.4 |
|---|
Chebyshev(coeffs=[[-15.38,-0.05992,-0.04019,-0.02095],[21.12,0.04154,0.02704,0.01333],[0.3599,-0.01479,-0.009367,-0.004365],[0.1181,0.003949,0.002436,0.001073],[0.04317,0.005368,0.003662,0.001964],[0.01659,0.003878,0.002625,0.00139]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = -14.30
S298 (cal/mol*K) = -2.67
G298 (kcal/mol) = -13.50 |
|
|
! Library reaction: Unclassified
CO(14)+CHO2(125)(+M)=CO2(15)+HCO(16)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -1.538e+01 -5.992e-02 -4.019e-02 -2.095e-02 /
CHEB/ 2.112e+01 4.154e-02 2.704e-02 1.333e-02 /
CHEB/ 3.599e-01 -1.479e-02 -9.367e-03 -4.365e-03 /
CHEB/ 1.181e-01 3.949e-03 2.436e-03 1.073e-03 /
CHEB/ 4.317e-02 5.368e-03 3.662e-03 1.964e-03 /
CHEB/ 1.659e-02 3.878e-03 2.625e-03 1.390e-03 /
|
| 649. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -0.5 | +0.7 | +1.1 | +1.3 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -0.6 | +0.6 | +1.0 | +1.2 |
|---|
Chebyshev(coeffs=[[5.494,-0.242,-0.1365,-0.04963],[1.862,0.2235,0.1128,0.02835],[-0.02243,-0.03154,-0.007675,0.006366],[0.002482,0.003418,0.0002327,-0.001056],[0.006898,0.01189,0.007018,0.002673],[0.003546,0.006456,0.004455,0.00241]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = -27.43
S298 (cal/mol*K) = -2.85
G298 (kcal/mol) = -26.58 |
|
|
! Library reaction: Unclassified
CO(14)+CHO2(121)(+M)=CO2(15)+HCO(16)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ 5.494e+00 -2.420e-01 -1.365e-01 -4.963e-02 /
CHEB/ 1.862e+00 2.235e-01 1.128e-01 2.835e-02 /
CHEB/ -2.243e-02 -3.154e-02 -7.675e-03 6.366e-03 /
CHEB/ 2.482e-03 3.418e-03 2.327e-04 -1.056e-03 /
CHEB/ 6.898e-03 1.189e-02 7.018e-03 2.673e-03 /
CHEB/ 3.546e-03 6.456e-03 4.455e-03 2.410e-03 /
|
| 650. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -21.5 | -7.0 | -2.2 | +0.3 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -21.5 | -7.0 | -2.2 | +0.3 |
|---|
Chebyshev(coeffs=[[-13.59,-0.004174,-0.002898,-0.001603],[21.3,0.002964,0.002054,0.001132],[0.02028,-0.001527,-0.001058,-0.0005823],[0.005723,0.0002381,0.0001639,8.936e-05],[0.00211,0.0003864,0.0002687,0.000149],[0.0003316,0.0003393,0.0002357,0.0001304]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 66.27
S298 (cal/mol*K) = 3.24
G298 (kcal/mol) = 65.30 |
|
|
! Library reaction: Unclassified
CO(14)+C3H3(635)(+M)=C2H(21)+CH2CO(27)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -1.359e+01 -4.174e-03 -2.898e-03 -1.603e-03 /
CHEB/ 2.130e+01 2.964e-03 2.054e-03 1.132e-03 /
CHEB/ 2.028e-02 -1.527e-03 -1.058e-03 -5.823e-04 /
CHEB/ 5.723e-03 2.381e-04 1.639e-04 8.936e-05 /
CHEB/ 2.110e-03 3.864e-04 2.687e-04 1.490e-04 /
CHEB/ 3.316e-04 3.393e-04 2.357e-04 1.304e-04 /
|
| 651. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -43.5 | -17.5 | -8.9 | -4.6 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -43.5 | -17.5 | -8.9 | -4.6 |
|---|
Chebyshev(coeffs=[[-34.02,-0.003221,-0.002238,-0.001239],[38.04,0.002158,0.001497,0.0008267],[-0.04154,-0.001097,-0.0007605,-0.0004195],[-0.02593,0.0002103,0.0001454,7.98e-05],[-0.01674,0.0003497,0.0002431,0.0001348],[-0.01057,0.0003031,0.0002106,0.0001166]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 119.13
S298 (cal/mol*K) = 7.67
G298 (kcal/mol) = 116.84 |
|
|
! Library reaction: Unclassified
CO(14)+C3H3(635)(+M)=C2H(21)+C2H2O(128)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -3.402e+01 -3.221e-03 -2.238e-03 -1.239e-03 /
CHEB/ 3.804e+01 2.158e-03 1.497e-03 8.267e-04 /
CHEB/ -4.154e-02 -1.097e-03 -7.605e-04 -4.195e-04 /
CHEB/ -2.593e-02 2.103e-04 1.454e-04 7.980e-05 /
CHEB/ -1.674e-02 3.497e-04 2.431e-04 1.348e-04 /
CHEB/ -1.057e-02 3.031e-04 2.106e-04 1.166e-04 /
|
| 652. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +1.8 | +2.7 | +3.4 | +3.8 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +1.8 | +2.7 | +3.4 | +3.8 |
|---|
Chebyshev(coeffs=[[8.282,-2.213e-05,-1.54e-05,-8.552e-06],[1.216,-1.806e-06,-1.257e-06,-6.979e-07],[0.4088,7.812e-07,5.438e-07,3.019e-07],[0.1309,1.371e-06,9.546e-07,5.3e-07],[0.01588,6.559e-07,4.565e-07,2.535e-07],[0.006954,3.438e-07,2.393e-07,1.329e-07]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = -7.49
S298 (cal/mol*K) = -3.64
G298 (kcal/mol) = -6.41 |
|
|
! Library reaction: Unclassified
O(7)+HCO(16)(+M)=H(6)+CO2(213)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ 8.282e+00 -2.213e-05 -1.540e-05 -8.552e-06 /
CHEB/ 1.216e+00 -1.806e-06 -1.257e-06 -6.979e-07 /
CHEB/ 4.088e-01 7.812e-07 5.438e-07 3.019e-07 /
CHEB/ 1.309e-01 1.371e-06 9.546e-07 5.300e-07 /
CHEB/ 1.588e-02 6.559e-07 4.565e-07 2.535e-07 /
CHEB/ 6.954e-03 3.438e-07 2.393e-07 1.329e-07 /
|
| 653. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +8.3 | +8.3 | +8.3 | +8.3 |
|---|
Arrhenius(A=(1.81e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -62.31
S298 (cal/mol*K) = -6.76
G298 (kcal/mol) = -60.30 |
|
|
! Library reaction: Unclassified
CO2(213)+CH2OH(32)=CHO2(121)+CH2O(19) 1.810000e+14 0.000 0.000
|
| 654. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.9 | +7.9 | +7.9 | +7.9 |
|---|
Arrhenius(A=(7.23e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -71.39
S298 (cal/mol*K) = -4.40
G298 (kcal/mol) = -70.08 |
|
|
! Library reaction: Unclassified
CO2(213)+CH3O(26)=CHO2(121)+CH2O(19) 7.230000e+13 0.000 0.000
|
| 655. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.9 | +6.9 | +6.9 | +6.9 |
|---|
Arrhenius(A=(8.67e+12,'cm^3/(mol*s)'), n=0, Ea=(0.184,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -56.35
S298 (cal/mol*K) = -6.34
G298 (kcal/mol) = -54.46 |
|
|
! Library reaction: Unclassified
CO2(213)+C2H5(31)=CHO2(121)+C2H4(29) 8.670000e+12 0.000 0.184
|
| 656. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.0 | +7.0 | +7.0 | +7.0 |
|---|
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -76.70
S298 (cal/mol*K) = -7.09
G298 (kcal/mol) = -74.59 |
|
|
! Library reaction: Unclassified
CO2(213)+HCO(16)=CO(14)+CHO2(121) 1.000000e+13 0.000 0.000
|
| 657. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.7 | +6.7 | +6.7 | +6.7 |
|---|
Arrhenius(A=(5.78e+12,'cm^3/(mol*s)'), n=0, Ea=(0.172,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -56.63
S298 (cal/mol*K) = -8.52
G298 (kcal/mol) = -54.09 |
|
|
! Library reaction: Unclassified
CO2(213)+C2H3(28)=CHO2(121)+C2H2(22) 5.780000e+12 0.000 0.172
|
| 658. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.1 | +6.3 | +6.4 | +6.4 |
|---|
Arrhenius(A=(5.2448e+10,'cm^3/(mol*s)'), n=0.521, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -83.61
S298 (cal/mol*K) = -3.53
G298 (kcal/mol) = -82.56 |
|
|
! Library reaction: Unclassified
CO2(213)+CH2O2(59)=CHO2(121)+CHO2(121) 5.244800e+10 0.521 0.000
|
| 659. |
+ .png) |
⇔ |
.png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +1.6 | +1.9 | +1.9 | +2.0 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +2.6 | +2.9 | +2.9 | +3.0 |
|---|
Chebyshev(coeffs=[[7.714,2,-2.617e-05,-1.453e-05],[0.2323,-9.738e-06,-6.778e-06,-3.763e-06],[0.03968,-2.178e-06,-1.516e-06,-8.418e-07],[-0.009785,9.339e-07,6.501e-07,3.61e-07],[-0.007131,7.617e-07,5.302e-07,2.944e-07],[-0.005531,5.572e-07,3.879e-07,2.153e-07]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = -92.39
S298 (cal/mol*K) = -28.11
G298 (kcal/mol) = -84.01 |
|
|
! Library reaction: Unclassified
H(6)+CO2(213)(+M)=CHO2(121)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ 7.714e+00 2.000e+00 -2.617e-05 -1.453e-05 /
CHEB/ 2.323e-01 -9.738e-06 -6.778e-06 -3.763e-06 /
CHEB/ 3.968e-02 -2.178e-06 -1.516e-06 -8.418e-07 /
CHEB/ -9.785e-03 9.339e-07 6.501e-07 3.610e-07 /
CHEB/ -7.131e-03 7.617e-07 5.302e-07 2.944e-07 /
CHEB/ -5.531e-03 5.572e-07 3.879e-07 2.153e-07 /
|
| 660. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -55.5 | -24.7 | -13.8 | -8.1 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -55.5 | -24.7 | -13.8 | -8.1 |
|---|
Chebyshev(coeffs=[[-44.87,-0.000126,-8.764e-05,-4.864e-05],[45.21,-0.0001796,-0.0001249,-6.933e-05],[0.6491,-9.151e-05,-6.367e-05,-3.533e-05],[0.2635,-4.74e-05,-3.299e-05,-1.831e-05],[0.101,-3.362e-05,-2.34e-05,-1.3e-05],[0.0356,-2.715e-05,-1.889e-05,-1.049e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 104.13
S298 (cal/mol*K) = 9.94
G298 (kcal/mol) = 101.17 |
|
|
! Library reaction: Unclassified
CO2(15)+CH2O(19)(+M)=CO2(213)+CH2O(19)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -4.487e+01 -1.260e-04 -8.764e-05 -4.864e-05 /
CHEB/ 4.521e+01 -1.796e-04 -1.249e-04 -6.933e-05 /
CHEB/ 6.491e-01 -9.151e-05 -6.367e-05 -3.533e-05 /
CHEB/ 2.635e-01 -4.740e-05 -3.299e-05 -1.831e-05 /
CHEB/ 1.010e-01 -3.362e-05 -2.340e-05 -1.300e-05 /
CHEB/ 3.560e-02 -2.715e-05 -1.889e-05 -1.049e-05 /
DUPLICATE
|
| 661. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -43.4 | -17.8 | -9.2 | -4.9 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -43.4 | -17.8 | -9.2 | -4.9 |
|---|
Chebyshev(coeffs=[[-33.85,-0.001388,-0.0009652,-0.0005349],[37.4,-0.0008078,-0.0005611,-0.0003105],[0.1332,0.0001181,8.221e-05,4.562e-05],[0.04019,0.0001769,0.0001227,6.779e-05],[0.01368,5.957e-05,4.124e-05,2.269e-05],[0.0041,3.091e-06,2.106e-06,1.128e-06]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 104.13
S298 (cal/mol*K) = 9.94
G298 (kcal/mol) = 101.17 |
|
|
! Library reaction: Unclassified
CO2(15)+CH2O(19)(+M)=CO2(213)+CH2O(19)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -3.385e+01 -1.388e-03 -9.652e-04 -5.349e-04 /
CHEB/ 3.740e+01 -8.078e-04 -5.611e-04 -3.105e-04 /
CHEB/ 1.332e-01 1.181e-04 8.221e-05 4.562e-05 /
CHEB/ 4.019e-02 1.769e-04 1.227e-04 6.779e-05 /
CHEB/ 1.368e-02 5.957e-05 4.124e-05 2.269e-05 /
CHEB/ 4.100e-03 3.091e-06 2.106e-06 1.128e-06 /
DUPLICATE
|
| 662. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -45.8 | -19.6 | -10.6 | -6.0 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -45.8 | -19.6 | -10.6 | -6.0 |
|---|
Chebyshev(coeffs=[[-35.98,-0.0002672,-0.0001859,-0.0001032],[38.25,-0.000184,-0.000128,-7.102e-05],[0.411,-2.501e-05,-1.739e-05,-9.635e-06],[0.1159,1.337e-05,9.307e-06,5.172e-06],[0.02255,1.397e-05,9.722e-06,5.397e-06],[-0.004004,8.914e-06,6.203e-06,3.443e-06]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 104.13
S298 (cal/mol*K) = 9.94
G298 (kcal/mol) = 101.17 |
|
|
! Library reaction: Unclassified
CO2(15)+CH2O(19)(+M)=CO2(213)+CH2O(19)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -3.598e+01 -2.672e-04 -1.859e-04 -1.032e-04 /
CHEB/ 3.825e+01 -1.840e-04 -1.280e-04 -7.102e-05 /
CHEB/ 4.110e-01 -2.501e-05 -1.739e-05 -9.635e-06 /
CHEB/ 1.159e-01 1.337e-05 9.307e-06 5.172e-06 /
CHEB/ 2.255e-02 1.397e-05 9.722e-06 5.397e-06 /
CHEB/ -4.004e-03 8.914e-06 6.203e-06 3.443e-06 /
DUPLICATE
|
| 663. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -46.2 | -19.3 | -10.4 | -6.0 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -46.2 | -19.3 | -10.4 | -6.0 |
|---|
Chebyshev(coeffs=[[-36.7,-0.01866,-0.01284,-0.006998],[39.48,0.01508,0.01032,0.005572],[-0.1072,0.000764,0.0005606,0.0003375],[-0.04451,0.0002306,0.0001615,9.067e-05],[-0.02838,5.956e-05,4.192e-05,2.37e-05],[-0.01798,1.125e-05,7.6e-06,4.01e-06]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 104.13
S298 (cal/mol*K) = 9.94
G298 (kcal/mol) = 101.17 |
|
|
! Library reaction: Unclassified
CO2(15)+CH2O(19)(+M)=CO2(213)+CH2O(19)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -3.670e+01 -1.866e-02 -1.284e-02 -6.998e-03 /
CHEB/ 3.948e+01 1.508e-02 1.032e-02 5.572e-03 /
CHEB/ -1.072e-01 7.640e-04 5.606e-04 3.375e-04 /
CHEB/ -4.451e-02 2.306e-04 1.615e-04 9.067e-05 /
CHEB/ -2.838e-02 5.956e-05 4.192e-05 2.370e-05 /
CHEB/ -1.798e-02 1.125e-05 7.600e-06 4.010e-06 /
DUPLICATE
|
| 664. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -43.3 | -17.8 | -9.0 | -4.4 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -43.3 | -17.8 | -9.0 | -4.4 |
|---|
Chebyshev(coeffs=[[-33.59,-0.005205,-0.003614,-0.001998],[37.36,0.00114,0.0007902,0.0004355],[0.3954,0.0006141,0.0004254,0.0002344],[0.119,0.0001224,8.499e-05,4.697e-05],[0.03928,1.066e-05,7.511e-06,4.256e-06],[0.01316,5.81e-06,4.079e-06,2.297e-06]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 104.13
S298 (cal/mol*K) = 9.94
G298 (kcal/mol) = 101.17 |
|
|
! Library reaction: Unclassified
CO2(15)+C2H4(29)(+M)=CO2(213)+C2H4(29)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -3.359e+01 -5.205e-03 -3.614e-03 -1.998e-03 /
CHEB/ 3.736e+01 1.140e-03 7.902e-04 4.355e-04 /
CHEB/ 3.954e-01 6.141e-04 4.254e-04 2.344e-04 /
CHEB/ 1.190e-01 1.224e-04 8.499e-05 4.697e-05 /
CHEB/ 3.928e-02 1.066e-05 7.511e-06 4.256e-06 /
CHEB/ 1.316e-02 5.810e-06 4.079e-06 2.297e-06 /
DUPLICATE
|
| 665. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -40.7 | -16.1 | -7.8 | -3.7 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -40.7 | -16.1 | -7.8 | -3.7 |
|---|
Chebyshev(coeffs=[[-31.37,-0.02158,-0.01484,-0.008071],[36.07,0.01521,0.01038,0.005579],[0.0886,0.0008068,0.0005905,0.0003541],[0.02816,0.0004417,0.0003061,0.0001688],[0.006038,0.0001766,0.0001231,6.844e-05],[-0.001338,5.739e-05,4.021e-05,2.256e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 104.13
S298 (cal/mol*K) = 9.94
G298 (kcal/mol) = 101.17 |
|
|
! Library reaction: Unclassified
CO2(15)+C2H4(29)(+M)=CO2(213)+C2H4(29)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -3.137e+01 -2.158e-02 -1.484e-02 -8.071e-03 /
CHEB/ 3.607e+01 1.521e-02 1.038e-02 5.579e-03 /
CHEB/ 8.860e-02 8.068e-04 5.905e-04 3.541e-04 /
CHEB/ 2.816e-02 4.417e-04 3.061e-04 1.688e-04 /
CHEB/ 6.038e-03 1.766e-04 1.231e-04 6.844e-05 /
CHEB/ -1.338e-03 5.739e-05 4.021e-05 2.256e-05 /
DUPLICATE
|
| 666. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -80.8 | -34.7 | -19.3 | -11.6 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -80.8 | -34.7 | -19.3 | -11.6 |
|---|
Chebyshev(coeffs=[[-68.53,-0.001601,-0.001113,-0.0006173],[67.47,-0.0009494,-0.0006598,-0.0003653],[0.1067,-0.0002427,-0.0001685,-9.312e-05],[0.03375,-2.236e-05,-1.544e-05,-8.454e-06],[-0.002401,2.316e-05,1.613e-05,8.963e-06],[-0.004368,2.088e-05,1.451e-05,8.039e-06]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 104.13
S298 (cal/mol*K) = 9.94
G298 (kcal/mol) = 101.17 |
|
|
! Library reaction: Unclassified
CO2(15)+CO2(15)(+M)=CO2(15)+CO2(213)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -6.853e+01 -1.601e-03 -1.113e-03 -6.173e-04 /
CHEB/ 6.747e+01 -9.494e-04 -6.598e-04 -3.653e-04 /
CHEB/ 1.067e-01 -2.427e-04 -1.685e-04 -9.312e-05 /
CHEB/ 3.375e-02 -2.236e-05 -1.544e-05 -8.454e-06 /
CHEB/ -2.401e-03 2.316e-05 1.613e-05 8.963e-06 /
CHEB/ -4.368e-03 2.088e-05 1.451e-05 8.039e-06 /
DUPLICATE
|
| 667. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -79.9 | -34.2 | -19.0 | -11.4 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -79.9 | -34.2 | -19.0 | -11.4 |
|---|
Chebyshev(coeffs=[[-67.8,-0.009188,-0.006364,-0.003505],[66.91,0.005341,0.003688,0.00202],[0.01192,0.0002915,0.000206,0.0001172],[-0.02046,0.0001449,0.0001006,5.568e-05],[-0.01893,6.294e-05,4.377e-05,2.427e-05],[-0.01118,2.834e-05,1.972e-05,1.094e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 104.13
S298 (cal/mol*K) = 9.94
G298 (kcal/mol) = 101.17 |
|
|
! Library reaction: Unclassified
CO2(15)+CO2(15)(+M)=CO2(15)+CO2(213)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -6.780e+01 -9.188e-03 -6.364e-03 -3.505e-03 /
CHEB/ 6.691e+01 5.341e-03 3.688e-03 2.020e-03 /
CHEB/ 1.192e-02 2.915e-04 2.060e-04 1.172e-04 /
CHEB/ -2.046e-02 1.449e-04 1.006e-04 5.568e-05 /
CHEB/ -1.893e-02 6.294e-05 4.377e-05 2.427e-05 /
CHEB/ -1.118e-02 2.834e-05 1.972e-05 1.094e-05 /
DUPLICATE
|
| 668. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -80.7 | -34.8 | -19.5 | -11.9 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -80.7 | -34.8 | -19.5 | -11.9 |
|---|
Chebyshev(coeffs=[[-68.58,-0.006284,-0.004361,-0.00241],[67.24,-0.0007185,-0.000497,-0.000273],[-0.001296,0.001034,0.0007161,0.0003941],[-0.04516,0.0007146,0.0004944,0.0002718],[-0.03365,0.0003027,0.0002095,0.0001153],[-0.02019,9.011e-05,6.254e-05,3.456e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 104.13
S298 (cal/mol*K) = 9.94
G298 (kcal/mol) = 101.17 |
|
|
! Library reaction: Unclassified
CO2(15)+CO2(15)(+M)=CO2(15)+CO2(213)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -6.858e+01 -6.284e-03 -4.361e-03 -2.410e-03 /
CHEB/ 6.724e+01 -7.185e-04 -4.970e-04 -2.730e-04 /
CHEB/ -1.296e-03 1.034e-03 7.161e-04 3.941e-04 /
CHEB/ -4.516e-02 7.146e-04 4.944e-04 2.718e-04 /
CHEB/ -3.365e-02 3.027e-04 2.095e-04 1.153e-04 /
CHEB/ -2.019e-02 9.011e-05 6.254e-05 3.456e-05 /
DUPLICATE
|
| 669. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -41.9 | -16.9 | -8.4 | -4.0 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -41.9 | -16.9 | -8.4 | -4.0 |
|---|
Chebyshev(coeffs=[[-32.3,-0.01821,-0.01255,-0.006851],[36.51,0.01191,0.00816,0.004411],[0.3302,0.001334,0.000937,0.0005282],[0.09278,0.0002711,0.0001912,0.0001084],[0.02042,0.0001292,8.994e-05,4.992e-05],[0.002603,4.418e-05,3.089e-05,1.728e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 104.13
S298 (cal/mol*K) = 9.94
G298 (kcal/mol) = 101.17 |
|
|
! Library reaction: Unclassified
CO2(15)+C2H2(22)(+M)=CO2(213)+C2H2(22)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -3.230e+01 -1.821e-02 -1.255e-02 -6.851e-03 /
CHEB/ 3.651e+01 1.191e-02 8.160e-03 4.411e-03 /
CHEB/ 3.302e-01 1.334e-03 9.370e-04 5.282e-04 /
CHEB/ 9.278e-02 2.711e-04 1.912e-04 1.084e-04 /
CHEB/ 2.042e-02 1.292e-04 8.994e-05 4.992e-05 /
CHEB/ 2.603e-03 4.418e-05 3.089e-05 1.728e-05 /
DUPLICATE
|
| 670. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -42.1 | -17.1 | -9.3 | -5.8 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -42.1 | -17.1 | -9.3 | -5.8 |
|---|
Chebyshev(coeffs=[[-33.08,-0.01837,-0.01263,-0.006864],[36.25,0.01784,0.01222,0.006599],[-0.4985,0.0006892,0.0005168,0.0003206],[-0.3047,-0.0004093,-0.0002812,-0.0001527],[-0.1397,-0.0003048,-0.0002116,-0.000117],[-0.06006,-8.035e-05,-5.619e-05,-3.143e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 104.13
S298 (cal/mol*K) = 9.94
G298 (kcal/mol) = 101.17 |
|
|
! Library reaction: Unclassified
CO2(15)+C2H2(22)(+M)=CO2(213)+C2H2(22)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -3.308e+01 -1.837e-02 -1.263e-02 -6.864e-03 /
CHEB/ 3.625e+01 1.784e-02 1.222e-02 6.599e-03 /
CHEB/ -4.985e-01 6.892e-04 5.168e-04 3.206e-04 /
CHEB/ -3.047e-01 -4.093e-04 -2.812e-04 -1.527e-04 /
CHEB/ -1.397e-01 -3.048e-04 -2.116e-04 -1.170e-04 /
CHEB/ -6.006e-02 -8.035e-05 -5.619e-05 -3.143e-05 /
DUPLICATE
|
| 671. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +7.8 | +7.9 | +7.9 | +8.0 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +7.8 | +7.9 | +7.9 | +8.0 |
|---|
Chebyshev(coeffs=[[13.81,-1.28e-05,-8.91e-06,-4.947e-06],[0.1475,-2.306e-06,-1.605e-06,-8.911e-07],[0.03578,-4.637e-07,-3.227e-07,-1.792e-07],[0.01156,4.707e-07,3.276e-07,1.819e-07],[0.0042,3.164e-07,2.202e-07,1.223e-07],[0.00162,2.164e-07,1.506e-07,8.361e-08]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = -104.13
S298 (cal/mol*K) = -9.94
G298 (kcal/mol) = -101.17 |
|
|
! Library reaction: Unclassified
H(6)+CO2(213)(+M)=H(6)+CO2(15)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ 1.381e+01 -1.280e-05 -8.910e-06 -4.947e-06 /
CHEB/ 1.475e-01 -2.306e-06 -1.605e-06 -8.911e-07 /
CHEB/ 3.578e-02 -4.637e-07 -3.227e-07 -1.792e-07 /
CHEB/ 1.156e-02 4.707e-07 3.276e-07 1.819e-07 /
CHEB/ 4.200e-03 3.164e-07 2.202e-07 1.223e-07 /
CHEB/ 1.620e-03 2.164e-07 1.506e-07 8.361e-08 /
|
| 672. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -42.4 | -17.6 | -9.2 | -5.0 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -42.4 | -17.6 | -9.3 | -5.0 |
|---|
Chebyshev(coeffs=[[-32.97,-0.01556,-0.01072,-0.00585],[36.26,0.01477,0.01013,0.005496],[0.1799,0.0004049,0.0003114,0.0001998],[0.03154,-0.0001334,-9.112e-05,-4.901e-05],[0.002323,-0.0001871,-0.0001295,-7.128e-05],[-0.0008247,-9.895e-05,-6.887e-05,-3.823e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 104.13
S298 (cal/mol*K) = 9.94
G298 (kcal/mol) = 101.17 |
|
|
! Library reaction: Unclassified
CO2(15)+CH2CO(27)(+M)=CO2(213)+CH2CO(27)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -3.297e+01 -1.556e-02 -1.072e-02 -5.850e-03 /
CHEB/ 3.626e+01 1.477e-02 1.013e-02 5.496e-03 /
CHEB/ 1.799e-01 4.049e-04 3.114e-04 1.998e-04 /
CHEB/ 3.154e-02 -1.334e-04 -9.112e-05 -4.901e-05 /
CHEB/ 2.323e-03 -1.871e-04 -1.295e-04 -7.128e-05 /
CHEB/ -8.247e-04 -9.895e-05 -6.887e-05 -3.823e-05 /
DUPLICATE
|
| 673. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -59.2 | -24.9 | -13.6 | -8.0 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -59.2 | -24.9 | -13.6 | -8.0 |
|---|
Chebyshev(coeffs=[[-48.67,-0.002994,-0.00208,-0.001151],[50.2,0.002713,0.001883,0.001041],[-0.08187,1.193e-05,9.414e-06,6.241e-06],[-0.03665,-5.765e-06,-4.009e-06,-2.223e-06],[-0.02122,-1.381e-05,-9.601e-06,-5.317e-06],[-0.0115,-7.39e-06,-5.143e-06,-2.855e-06]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 156.99
S298 (cal/mol*K) = 14.37
G298 (kcal/mol) = 152.71 |
|
|
! Library reaction: Unclassified
CO2(15)+CH2CO(27)(+M)=CO2(213)+C2H2O(128)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -4.867e+01 -2.994e-03 -2.080e-03 -1.151e-03 /
CHEB/ 5.020e+01 2.713e-03 1.883e-03 1.041e-03 /
CHEB/ -8.187e-02 1.193e-05 9.414e-06 6.241e-06 /
CHEB/ -3.665e-02 -5.765e-06 -4.009e-06 -2.223e-06 /
CHEB/ -2.122e-02 -1.381e-05 -9.601e-06 -5.317e-06 /
CHEB/ -1.150e-02 -7.390e-06 -5.143e-06 -2.855e-06 /
DUPLICATE
|
| 674. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -60.6 | -26.7 | -15.2 | -9.4 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -60.6 | -26.7 | -15.2 | -9.4 |
|---|
Chebyshev(coeffs=[[-49.93,-0.01927,-0.01325,-0.007214],[49.72,0.01572,0.01076,0.005805],[0.2147,0.001174,0.0008451,0.0004946],[0.04152,0.0004182,0.0002913,0.0001619],[0.004287,2.221e-05,1.636e-05,9.911e-06],[0.004953,-7.971e-05,-5.503e-05,-3.013e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 104.13
S298 (cal/mol*K) = 9.94
G298 (kcal/mol) = 101.17 |
|
|
! Library reaction: Unclassified
CO2(15)+CH2CO(27)(+M)=CO2(213)+CH2CO(27)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -4.993e+01 -1.927e-02 -1.325e-02 -7.214e-03 /
CHEB/ 4.972e+01 1.572e-02 1.076e-02 5.805e-03 /
CHEB/ 2.147e-01 1.174e-03 8.451e-04 4.946e-04 /
CHEB/ 4.152e-02 4.182e-04 2.913e-04 1.619e-04 /
CHEB/ 4.287e-03 2.221e-05 1.636e-05 9.911e-06 /
CHEB/ 4.953e-03 -7.971e-05 -5.503e-05 -3.013e-05 /
DUPLICATE
|
| 675. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -63.1 | -26.8 | -14.7 | -8.7 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -63.1 | -26.8 | -14.7 | -8.7 |
|---|
Chebyshev(coeffs=[[-52.39,-0.01313,-0.009055,-0.004948],[53.41,0.01233,0.008475,0.004606],[-0.1185,6.614e-05,6.759e-05,5.715e-05],[-0.01394,-0.0001512,-0.0001045,-5.739e-05],[0.00389,-0.000121,-8.389e-05,-4.624e-05],[0.00668,-6.021e-05,-4.182e-05,-2.314e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 156.99
S298 (cal/mol*K) = 14.37
G298 (kcal/mol) = 152.71 |
|
|
! Library reaction: Unclassified
CO2(15)+CH2CO(27)(+M)=CO2(213)+C2H2O(128)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -5.239e+01 -1.313e-02 -9.055e-03 -4.948e-03 /
CHEB/ 5.341e+01 1.233e-02 8.475e-03 4.606e-03 /
CHEB/ -1.185e-01 6.614e-05 6.759e-05 5.715e-05 /
CHEB/ -1.394e-02 -1.512e-04 -1.045e-04 -5.739e-05 /
CHEB/ 3.890e-03 -1.210e-04 -8.389e-05 -4.624e-05 /
CHEB/ 6.680e-03 -6.021e-05 -4.182e-05 -2.314e-05 /
DUPLICATE
|
| 676. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -42.1 | -17.2 | -8.6 | -4.2 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -42.1 | -17.2 | -8.6 | -4.2 |
|---|
Chebyshev(coeffs=[[-32.47,-0.01919,-0.01322,-0.007207],[36.42,0.01302,0.008907,0.004802],[0.3695,0.0003781,0.000287,0.0001809],[0.1083,0.0002227,0.0001541,8.482e-05],[0.03402,8.746e-05,6.095e-05,3.39e-05],[0.01046,3.906e-05,2.72e-05,1.512e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 104.13
S298 (cal/mol*K) = 9.94
G298 (kcal/mol) = 101.17 |
|
|
! Library reaction: Unclassified
CO2(15)+CH2CO(27)(+M)=CO2(213)+CH2CO(27)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -3.247e+01 -1.919e-02 -1.322e-02 -7.207e-03 /
CHEB/ 3.642e+01 1.302e-02 8.907e-03 4.802e-03 /
CHEB/ 3.695e-01 3.781e-04 2.870e-04 1.809e-04 /
CHEB/ 1.083e-01 2.227e-04 1.541e-04 8.482e-05 /
CHEB/ 3.402e-02 8.746e-05 6.095e-05 3.390e-05 /
CHEB/ 1.046e-02 3.906e-05 2.720e-05 1.512e-05 /
DUPLICATE
|
| 677. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -58.4 | -24.0 | -12.5 | -6.8 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -58.4 | -24.0 | -12.5 | -6.8 |
|---|
Chebyshev(coeffs=[[-47.81,-0.01675,-0.01155,-0.006313],[50.41,0.01151,0.007893,0.004273],[0.009958,0.0004387,0.0003232,0.0001956],[-0.01177,0.0002799,0.0001939,0.0001068],[-0.0129,0.0001215,8.455e-05,4.694e-05],[-0.009026,5.335e-05,3.716e-05,2.066e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 156.99
S298 (cal/mol*K) = 14.37
G298 (kcal/mol) = 152.71 |
|
|
! Library reaction: Unclassified
CO2(15)+CH2CO(27)(+M)=CO2(213)+C2H2O(128)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -4.781e+01 -1.675e-02 -1.155e-02 -6.313e-03 /
CHEB/ 5.041e+01 1.151e-02 7.893e-03 4.273e-03 /
CHEB/ 9.958e-03 4.387e-04 3.232e-04 1.956e-04 /
CHEB/ -1.177e-02 2.799e-04 1.939e-04 1.068e-04 /
CHEB/ -1.290e-02 1.215e-04 8.455e-05 4.694e-05 /
CHEB/ -9.026e-03 5.335e-05 3.716e-05 2.066e-05 /
DUPLICATE
|
| 678. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -41.1 | -16.7 | -8.6 | -4.5 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -41.1 | -16.7 | -8.6 | -4.5 |
|---|
Chebyshev(coeffs=[[-31.8,-0.005687,-0.003946,-0.002179],[35.71,0.00341,0.002362,0.001301],[0.04549,0.0008467,0.0005879,0.0003251],[0.02221,0.0001354,9.452e-05,5.272e-05],[0.01134,-1.146e-05,-7.712e-06,-4.04e-06],[0.003036,-1.99e-05,-1.375e-05,-7.535e-06]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 104.13
S298 (cal/mol*K) = 9.94
G298 (kcal/mol) = 101.17 |
|
|
! Library reaction: Unclassified
CO2(15)+CH2CO(27)(+M)=CO2(213)+CH2CO(27)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -3.180e+01 -5.687e-03 -3.946e-03 -2.179e-03 /
CHEB/ 3.571e+01 3.410e-03 2.362e-03 1.301e-03 /
CHEB/ 4.549e-02 8.467e-04 5.879e-04 3.251e-04 /
CHEB/ 2.221e-02 1.354e-04 9.452e-05 5.272e-05 /
CHEB/ 1.134e-02 -1.146e-05 -7.712e-06 -4.040e-06 /
CHEB/ 3.036e-03 -1.990e-05 -1.375e-05 -7.535e-06 /
DUPLICATE
|
| 679. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -60.1 | -25.5 | -13.9 | -8.1 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -60.1 | -25.5 | -13.9 | -8.1 |
|---|
Chebyshev(coeffs=[[-49.47,-0.0007364,-0.0005124,-0.0002844],[50.76,2.882e-05,2.006e-05,1.113e-05],[0.05454,8.118e-05,5.647e-05,3.133e-05],[0.01569,5.336e-05,3.712e-05,2.059e-05],[0.003173,2.551e-05,1.775e-05,9.845e-06],[-0.00256,1.044e-05,7.264e-06,4.03e-06]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 156.99
S298 (cal/mol*K) = 14.37
G298 (kcal/mol) = 152.71 |
|
|
! Library reaction: Unclassified
CO2(15)+CH2CO(27)(+M)=CO2(213)+C2H2O(128)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -4.947e+01 -7.364e-04 -5.124e-04 -2.844e-04 /
CHEB/ 5.076e+01 2.882e-05 2.006e-05 1.113e-05 /
CHEB/ 5.454e-02 8.118e-05 5.647e-05 3.133e-05 /
CHEB/ 1.569e-02 5.336e-05 3.712e-05 2.059e-05 /
CHEB/ 3.173e-03 2.551e-05 1.775e-05 9.845e-06 /
CHEB/ -2.560e-03 1.044e-05 7.264e-06 4.030e-06 /
DUPLICATE
|
| 680. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -44.8 | -18.3 | -9.4 | -5.0 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -44.8 | -18.3 | -9.4 | -5.0 |
|---|
Chebyshev(coeffs=[[-35.2,-0.006118,-0.004246,-0.002346],[38.8,0.0001479,0.0001032,5.76e-05],[0.08039,0.001229,0.0008512,0.0004687],[-0.008594,0.000771,0.000534,0.000294],[-0.02153,0.0003437,0.0002383,0.0001314],[-0.01502,0.0001185,8.229e-05,4.554e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 104.13
S298 (cal/mol*K) = 9.94
G298 (kcal/mol) = 101.17 |
|
|
! Library reaction: Unclassified
CO2(15)+CH2CO(27)(+M)=CO2(213)+CH2CO(27)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -3.520e+01 -6.118e-03 -4.246e-03 -2.346e-03 /
CHEB/ 3.880e+01 1.479e-04 1.032e-04 5.760e-05 /
CHEB/ 8.039e-02 1.229e-03 8.512e-04 4.687e-04 /
CHEB/ -8.594e-03 7.710e-04 5.340e-04 2.940e-04 /
CHEB/ -2.153e-02 3.437e-04 2.383e-04 1.314e-04 /
CHEB/ -1.502e-02 1.185e-04 8.229e-05 4.554e-05 /
DUPLICATE
|
| 681. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -59.4 | -24.8 | -13.3 | -7.6 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -59.4 | -24.8 | -13.3 | -7.6 |
|---|
Chebyshev(coeffs=[[-48.8,-0.0033,-0.002294,-0.00127],[50.67,0.0004576,0.000318,0.000176],[-0.02906,0.0007884,0.0005473,0.0003025],[-0.03736,0.0003666,0.0002545,0.0001407],[-0.02509,0.0001015,7.055e-05,3.909e-05],[-0.01346,1.053e-05,7.396e-06,4.164e-06]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 156.99
S298 (cal/mol*K) = 14.37
G298 (kcal/mol) = 152.71 |
|
|
! Library reaction: Unclassified
CO2(15)+CH2CO(27)(+M)=CO2(213)+C2H2O(128)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -4.880e+01 -3.300e-03 -2.294e-03 -1.270e-03 /
CHEB/ 5.067e+01 4.576e-04 3.180e-04 1.760e-04 /
CHEB/ -2.906e-02 7.884e-04 5.473e-04 3.025e-04 /
CHEB/ -3.736e-02 3.666e-04 2.545e-04 1.407e-04 /
CHEB/ -2.509e-02 1.015e-04 7.055e-05 3.909e-05 /
CHEB/ -1.346e-02 1.053e-05 7.396e-06 4.164e-06 /
DUPLICATE
|
| 682. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -43.3 | -17.5 | -8.9 | -4.5 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -43.3 | -17.5 | -8.9 | -4.5 |
|---|
Chebyshev(coeffs=[[-33.81,-0.01991,-0.01371,-0.007474],[37.77,0.01222,0.008358,0.004503],[0.1027,0.0009266,0.0006588,0.0003784],[0.01923,0.0002974,0.0002076,0.0001158],[-0.003957,0.0001597,0.0001108,6.115e-05],[-0.007509,7.437e-05,5.169e-05,2.863e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 104.13
S298 (cal/mol*K) = 9.94
G298 (kcal/mol) = 101.17 |
|
|
! Library reaction: Unclassified
CO2(15)+CH2CO(27)(+M)=CO2(213)+CH2CO(27)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -3.381e+01 -1.991e-02 -1.371e-02 -7.474e-03 /
CHEB/ 3.777e+01 1.222e-02 8.358e-03 4.503e-03 /
CHEB/ 1.027e-01 9.266e-04 6.588e-04 3.784e-04 /
CHEB/ 1.923e-02 2.974e-04 2.076e-04 1.158e-04 /
CHEB/ -3.957e-03 1.597e-04 1.108e-04 6.115e-05 /
CHEB/ -7.509e-03 7.437e-05 5.169e-05 2.863e-05 /
DUPLICATE
|
| 683. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -58.9 | -24.4 | -12.9 | -7.2 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -58.9 | -24.4 | -12.9 | -7.2 |
|---|
Chebyshev(coeffs=[[-48.34,-0.0104,-0.007202,-0.003965],[50.57,0.00394,0.002719,0.001489],[-0.008135,0.001731,0.001196,0.0006569],[-0.02248,0.0004758,0.0003304,0.0001827],[-0.01856,0.0001168,8.161e-05,4.562e-05],[-0.01253,2.866e-05,2.017e-05,1.14e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 156.99
S298 (cal/mol*K) = 14.37
G298 (kcal/mol) = 152.71 |
|
|
! Library reaction: Unclassified
CO2(15)+CH2CO(27)(+M)=CO2(213)+C2H2O(128)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -4.834e+01 -1.040e-02 -7.202e-03 -3.965e-03 /
CHEB/ 5.057e+01 3.940e-03 2.719e-03 1.489e-03 /
CHEB/ -8.135e-03 1.731e-03 1.196e-03 6.569e-04 /
CHEB/ -2.248e-02 4.758e-04 3.304e-04 1.827e-04 /
CHEB/ -1.856e-02 1.168e-04 8.161e-05 4.562e-05 /
CHEB/ -1.253e-02 2.866e-05 2.017e-05 1.140e-05 /
DUPLICATE
|
| 684. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +8.3 | +8.3 | +8.3 | +8.3 |
|---|
Arrhenius(A=(1.81e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -91.00
S298 (cal/mol*K) = -9.76
G298 (kcal/mol) = -88.09 |
|
|
! Library reaction: Unclassified
CO2(213)+CHO2(125)=CO2(15)+CHO2(121) 1.810000e+14 0.000 0.000
|
| 685. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.7 | +5.8 | +5.9 | +6.0 |
|---|
Arrhenius(A=(9.661e+09,'cm^3/(mol*s)'), n=0.617, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -104.13
S298 (cal/mol*K) = -9.94
G298 (kcal/mol) = -101.17 |
|
|
! Library reaction: Unclassified
CO2(213)+CHO2(121)=CO2(15)+CHO2(121) 9.661000e+09 0.617 0.000
|
| 686. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -1.0 | -0.7 | -0.7 | -0.7 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -1.0 | -0.7 | -0.7 | -0.7 |
|---|
Chebyshev(coeffs=[[5.072,-1.56e-06,-1.086e-06,-6.029e-07],[0.2881,-3.222e-07,-2.242e-07,-1.245e-07],[0.0181,-6.718e-07,-4.676e-07,-2.596e-07],[-0.01079,-3.254e-07,-2.265e-07,-1.257e-07],[-0.008057,-1.77e-07,-1.232e-07,-6.84e-08],[-0.004277,-7.335e-08,-5.106e-08,-2.835e-08]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = -79.63
S298 (cal/mol*K) = 2.71
G298 (kcal/mol) = -80.43 |
|
|
! Library reaction: Unclassified
H(6)+CO2(213)(+M)=OH(8)+CO(14)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ 5.072e+00 -1.560e-06 -1.086e-06 -6.029e-07 /
CHEB/ 2.881e-01 -3.222e-07 -2.242e-07 -1.245e-07 /
CHEB/ 1.810e-02 -6.718e-07 -4.676e-07 -2.596e-07 /
CHEB/ -1.079e-02 -3.254e-07 -2.265e-07 -1.257e-07 /
CHEB/ -8.057e-03 -1.770e-07 -1.232e-07 -6.840e-08 /
CHEB/ -4.277e-03 -7.335e-08 -5.106e-08 -2.835e-08 /
|
| 687. |
+ .png) |
⇔ |
.png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +0.4 | +0.5 | +0.7 | +0.8 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +1.4 | +1.5 | +1.7 | +1.8 |
|---|
Chebyshev(coeffs=[[6.554,2,-1.082e-06,-6.007e-07],[0.1183,-3.119e-07,-2.171e-07,-1.205e-07],[0.1858,-6.635e-07,-4.618e-07,-2.564e-07],[0.08398,-3.192e-07,-2.222e-07,-1.234e-07],[0.02966,-1.728e-07,-1.203e-07,-6.678e-08],[0.002565,-7.068e-08,-4.92e-08,-2.732e-08]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = -105.52
S298 (cal/mol*K) = -28.29
G298 (kcal/mol) = -97.09 |
|
|
! Library reaction: Unclassified
H(6)+CO2(213)(+M)=CHO2(125)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ 6.554e+00 2.000e+00 -1.082e-06 -6.007e-07 /
CHEB/ 1.183e-01 -3.119e-07 -2.171e-07 -1.205e-07 /
CHEB/ 1.858e-01 -6.635e-07 -4.618e-07 -2.564e-07 /
CHEB/ 8.398e-02 -3.192e-07 -2.222e-07 -1.234e-07 /
CHEB/ 2.966e-02 -1.728e-07 -1.203e-07 -6.678e-08 /
CHEB/ 2.565e-03 -7.068e-08 -4.920e-08 -2.732e-08 /
|
| 688. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +8.5 | +7.5 | +6.9 | +6.5 |
|---|
Arrhenius(A=(2.48e+23,'cm^3/(mol*s)'), n=-3.29, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -89.83
S298 (cal/mol*K) = -7.27
G298 (kcal/mol) = -87.67 |
|
|
! Library reaction: Unclassified
CO2(213)+HCO(16)=CO(14)+CHO2(125) 2.480000e+23 -3.290 0.000
|
| 689. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.2 | +6.8 | +7.1 | +7.3 |
|---|
Arrhenius(A=(3.09112e+07,'cm^3/(mol*s)'), n=1.757, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -104.13
S298 (cal/mol*K) = -9.94
G298 (kcal/mol) = -101.17 |
|
|
! Library reaction: Unclassified
CO2(213)+CHO2(125)=CO2(15)+CHO2(125) 3.091120e+07 1.757 0.000
|
| 690. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.2 | +6.8 | +7.1 | +7.3 |
|---|
Arrhenius(A=(3.09112e+07,'cm^3/(mol*s)'), n=1.757, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -117.26
S298 (cal/mol*K) = -10.13
G298 (kcal/mol) = -114.24 |
|
|
! Library reaction: Unclassified
CO2(213)+CHO2(121)=CO2(15)+CHO2(125) 3.091120e+07 1.757 0.000
|
| 691. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +7.3 | +7.3 | +6.9 | +6.2 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +7.3 | +7.3 | +6.8 | +6.1 |
|---|
Chebyshev(coeffs=[[13.02,-0.07213,-0.03862,-0.01311],[-0.5178,-0.1263,-0.06581,-0.02077],[-0.4254,-0.08848,-0.04248,-0.01022],[-0.3081,-0.04974,-0.01962,-0.0007809],[-0.1955,-0.0206,-0.003669,0.00473],[-0.1069,-0.003625,0.004292,0.006334]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = -104.13
S298 (cal/mol*K) = -9.94
G298 (kcal/mol) = -101.17 |
|
|
! Library reaction: Unclassified
OH(8)+CO2(213)(+M)=OH(8)+CO2(15)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ 1.302e+01 -7.213e-02 -3.862e-02 -1.311e-02 /
CHEB/ -5.178e-01 -1.263e-01 -6.581e-02 -2.077e-02 /
CHEB/ -4.254e-01 -8.848e-02 -4.248e-02 -1.022e-02 /
CHEB/ -3.081e-01 -4.974e-02 -1.962e-02 -7.809e-04 /
CHEB/ -1.955e-01 -2.060e-02 -3.669e-03 4.730e-03 /
CHEB/ -1.069e-01 -3.625e-03 4.292e-03 6.334e-03 /
|
| 692. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -42.4 | -17.5 | -9.0 | -4.7 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -42.4 | -17.5 | -9.0 | -4.7 |
|---|
Chebyshev(coeffs=[[-32.84,-0.01515,-0.01044,-0.005708],[36.4,0.01271,0.008724,0.004734],[0.2808,0.000557,0.0004076,0.0002444],[0.07159,-1.956e-05,-1.186e-05,-4.97e-06],[0.01917,-8.652e-05,-5.965e-05,-3.26e-05],[0.005575,-4.929e-05,-3.422e-05,-1.892e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 104.13
S298 (cal/mol*K) = 9.94
G298 (kcal/mol) = 101.17 |
|
|
! Library reaction: Unclassified
CO2(15)+C#CC(199)(+M)=CO2(213)+C#CC(199)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -3.284e+01 -1.515e-02 -1.044e-02 -5.708e-03 /
CHEB/ 3.640e+01 1.271e-02 8.724e-03 4.734e-03 /
CHEB/ 2.808e-01 5.570e-04 4.076e-04 2.444e-04 /
CHEB/ 7.159e-02 -1.956e-05 -1.186e-05 -4.970e-06 /
CHEB/ 1.917e-02 -8.652e-05 -5.965e-05 -3.260e-05 /
CHEB/ 5.575e-03 -4.929e-05 -3.422e-05 -1.892e-05 /
DUPLICATE
|
| 693. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -42.3 | -17.3 | -8.7 | -4.5 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -42.3 | -17.3 | -8.7 | -4.5 |
|---|
Chebyshev(coeffs=[[-32.71,-0.02053,-0.01412,-0.007686],[36.5,0.01503,0.01027,0.005529],[0.2921,0.001232,0.0008814,0.0005109],[0.05198,0.0005922,0.0004116,0.000228],[-0.005371,0.0002343,0.0001635,9.109e-05],[-0.01276,6.965e-05,4.894e-05,2.759e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 104.13
S298 (cal/mol*K) = 9.94
G298 (kcal/mol) = 101.17 |
|
|
! Library reaction: Unclassified
CO2(15)+C#CC(199)(+M)=CO2(213)+C#CC(199)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -3.271e+01 -2.053e-02 -1.412e-02 -7.686e-03 /
CHEB/ 3.650e+01 1.503e-02 1.027e-02 5.529e-03 /
CHEB/ 2.921e-01 1.232e-03 8.814e-04 5.109e-04 /
CHEB/ 5.198e-02 5.922e-04 4.116e-04 2.280e-04 /
CHEB/ -5.371e-03 2.343e-04 1.635e-04 9.109e-05 /
CHEB/ -1.276e-02 6.965e-05 4.894e-05 2.759e-05 /
DUPLICATE
|
| 694. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -43.9 | -17.6 | -8.8 | -4.4 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -43.9 | -17.6 | -8.8 | -4.4 |
|---|
Chebyshev(coeffs=[[-34.31,-0.02283,-0.01568,-0.008518],[38.44,0.01625,0.01108,0.005942],[0.1007,0.001156,0.0008357,0.000492],[-0.002668,0.0007489,0.0005186,0.0002856],[-0.02648,0.0003732,0.0002594,0.0001437],[-0.02577,0.0001579,0.0001101,6.131e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 104.13
S298 (cal/mol*K) = 9.94
G298 (kcal/mol) = 101.17 |
|
|
! Library reaction: Unclassified
CO2(15)+C#CC(199)(+M)=CO2(213)+C#CC(199)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -3.431e+01 -2.283e-02 -1.568e-02 -8.518e-03 /
CHEB/ 3.844e+01 1.625e-02 1.108e-02 5.942e-03 /
CHEB/ 1.007e-01 1.156e-03 8.357e-04 4.920e-04 /
CHEB/ -2.668e-03 7.489e-04 5.186e-04 2.856e-04 /
CHEB/ -2.648e-02 3.732e-04 2.594e-04 1.437e-04 /
CHEB/ -2.577e-02 1.579e-04 1.101e-04 6.131e-05 /
DUPLICATE
|
| 695. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -42.6 | -17.8 | -10.0 | -6.5 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -42.6 | -17.8 | -10.0 | -6.5 |
|---|
Chebyshev(coeffs=[[-33.66,-0.01346,-0.00927,-0.005055],[36.13,0.01544,0.01061,0.005762],[-0.4945,-0.001083,-0.000713,-0.0003585],[-0.2873,-0.0007273,-0.0005064,-0.0002813],[-0.1313,-0.000236,-0.000165,-9.23e-05],[-0.05842,-3.003e-05,-2.123e-05,-1.209e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 104.13
S298 (cal/mol*K) = 9.94
G298 (kcal/mol) = 101.17 |
|
|
! Library reaction: Unclassified
CO2(15)+C#CC(199)(+M)=CO2(213)+C#CC(199)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -3.366e+01 -1.346e-02 -9.270e-03 -5.055e-03 /
CHEB/ 3.613e+01 1.544e-02 1.061e-02 5.762e-03 /
CHEB/ -4.945e-01 -1.083e-03 -7.130e-04 -3.585e-04 /
CHEB/ -2.873e-01 -7.273e-04 -5.064e-04 -2.813e-04 /
CHEB/ -1.313e-01 -2.360e-04 -1.650e-04 -9.230e-05 /
CHEB/ -5.842e-02 -3.003e-05 -2.123e-05 -1.209e-05 /
DUPLICATE
|
| 696. |
+ .png) |
⇔ |
.png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +3.7 | +4.9 | +5.4 | +5.6 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +4.7 | +5.9 | +6.3 | +6.4 |
|---|
Chebyshev(coeffs=[[10.07,1.928,-0.0385,-0.01308],[1.323,-0.1258,-0.06558,-0.0207],[0.1852,-0.08808,-0.04228,-0.01016],[-0.03076,-0.04943,-0.01947,-0.0007443],[-0.0671,-0.02038,-0.003567,0.00475],[-0.05494,-0.003485,0.004351,0.00634]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = -107.11
S298 (cal/mol*K) = -39.62
G298 (kcal/mol) = -95.30 |
|
|
! Library reaction: Unclassified
OH(8)+CO2(213)(+M)=CHO3(309)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ 1.007e+01 1.928e+00 -3.850e-02 -1.308e-02 /
CHEB/ 1.323e+00 -1.258e-01 -6.558e-02 -2.070e-02 /
CHEB/ 1.852e-01 -8.808e-02 -4.228e-02 -1.016e-02 /
CHEB/ -3.076e-02 -4.943e-02 -1.947e-02 -7.443e-04 /
CHEB/ -6.710e-02 -2.038e-02 -3.567e-03 4.750e-03 /
CHEB/ -5.494e-02 -3.485e-03 4.351e-03 6.340e-03 /
|
| 697. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -58.9 | -25.7 | -14.4 | -8.6 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -58.9 | -25.7 | -14.4 | -8.7 |
|---|
Chebyshev(coeffs=[[-48.21,-0.01792,-0.01233,-0.006716],[48.57,0.01486,0.01016,0.005482],[0.3489,-0.0005645,-0.0003516,-0.0001576],[0.09482,-0.0001438,-0.0001007,-5.644e-05],[0.02011,1.696e-05,1.141e-05,5.968e-06],[0.001967,4.754e-05,3.286e-05,1.803e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 104.13
S298 (cal/mol*K) = 9.94
G298 (kcal/mol) = 101.17 |
|
|
! Library reaction: Unclassified
CO2(15)+CH2O2(77)(+M)=CO2(213)+CH2O2(77)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -4.821e+01 -1.792e-02 -1.233e-02 -6.716e-03 /
CHEB/ 4.857e+01 1.486e-02 1.016e-02 5.482e-03 /
CHEB/ 3.489e-01 -5.645e-04 -3.516e-04 -1.576e-04 /
CHEB/ 9.482e-02 -1.438e-04 -1.007e-04 -5.644e-05 /
CHEB/ 2.011e-02 1.696e-05 1.141e-05 5.968e-06 /
CHEB/ 1.967e-03 4.754e-05 3.286e-05 1.803e-05 /
DUPLICATE
|
| 698. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -48.2 | -20.7 | -11.3 | -6.5 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -48.2 | -20.7 | -11.3 | -6.5 |
|---|
Chebyshev(coeffs=[[-38.33,-0.008858,-0.006128,-0.003369],[40.31,0.008682,0.005992,0.003281],[0.2649,-0.0004868,-0.0003244,-0.0001669],[0.07451,-8.118e-05,-5.736e-05,-3.261e-05],[0.01905,-3.041e-06,-2.235e-06,-1.349e-06],[-0.003871,9.493e-06,6.573e-06,3.619e-06]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 104.13
S298 (cal/mol*K) = 9.94
G298 (kcal/mol) = 101.17 |
|
|
! Library reaction: Unclassified
CO2(15)+CH2O2(77)(+M)=CO2(213)+CH2O2(77)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -3.833e+01 -8.858e-03 -6.128e-03 -3.369e-03 /
CHEB/ 4.031e+01 8.682e-03 5.992e-03 3.281e-03 /
CHEB/ 2.649e-01 -4.868e-04 -3.244e-04 -1.669e-04 /
CHEB/ 7.451e-02 -8.118e-05 -5.736e-05 -3.261e-05 /
CHEB/ 1.905e-02 -3.041e-06 -2.235e-06 -1.349e-06 /
CHEB/ -3.871e-03 9.493e-06 6.573e-06 3.619e-06 /
DUPLICATE
|
| 699. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -44.8 | -18.3 | -9.5 | -5.1 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -44.9 | -18.3 | -9.5 | -5.1 |
|---|
Chebyshev(coeffs=[[-35.27,-0.02388,-0.01638,-0.00888],[38.82,0.01783,0.01214,0.006501],[0.04575,0.001235,0.0008966,0.0005313],[-0.02011,0.0005776,0.0004018,0.000223],[-0.02198,0.0001697,0.0001195,6.761e-05],[-0.0138,1.924e-05,1.423e-05,8.679e-06]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 104.13
S298 (cal/mol*K) = 9.94
G298 (kcal/mol) = 101.17 |
|
|
! Library reaction: Unclassified
CO2(15)+CH2O2(77)(+M)=CO2(213)+CH2O2(77)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -3.527e+01 -2.388e-02 -1.638e-02 -8.880e-03 /
CHEB/ 3.882e+01 1.783e-02 1.214e-02 6.501e-03 /
CHEB/ 4.575e-02 1.235e-03 8.966e-04 5.313e-04 /
CHEB/ -2.011e-02 5.776e-04 4.018e-04 2.230e-04 /
CHEB/ -2.198e-02 1.697e-04 1.195e-04 6.761e-05 /
CHEB/ -1.380e-02 1.924e-05 1.423e-05 8.679e-06 /
DUPLICATE
|
| 700. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -49.0 | -20.5 | -11.1 | -6.4 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -49.0 | -20.5 | -11.1 | -6.4 |
|---|
Chebyshev(coeffs=[[-39.23,-0.02767,-0.01896,-0.01025],[41.72,0.01921,0.01304,0.006934],[-0.03355,0.0009366,0.0007003,0.0004327],[-0.02452,0.0006019,0.0004161,0.0002285],[-0.01754,0.0003029,0.0002104,0.0001164],[-0.01368,0.0001356,9.453e-05,5.261e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 104.13
S298 (cal/mol*K) = 9.94
G298 (kcal/mol) = 101.17 |
|
|
! Library reaction: Unclassified
CO2(15)+CH2O2(77)(+M)=CO2(213)+CH2O2(77)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -3.923e+01 -2.767e-02 -1.896e-02 -1.025e-02 /
CHEB/ 4.172e+01 1.921e-02 1.304e-02 6.934e-03 /
CHEB/ -3.355e-02 9.366e-04 7.003e-04 4.327e-04 /
CHEB/ -2.452e-02 6.019e-04 4.161e-04 2.285e-04 /
CHEB/ -1.754e-02 3.029e-04 2.104e-04 1.164e-04 /
CHEB/ -1.368e-02 1.356e-04 9.453e-05 5.261e-05 /
DUPLICATE
|
| 701. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -42.7 | -17.4 | -8.7 | -4.3 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -42.8 | -17.4 | -8.7 | -4.3 |
|---|
Chebyshev(coeffs=[[-33.12,-0.01956,-0.01346,-0.007331],[37.06,0.01457,0.009969,0.005374],[0.3085,0.0009454,0.0006832,0.0004021],[0.07241,0.0004775,0.0003316,0.0001835],[0.01021,0.0001772,0.0001238,6.914e-05],[-0.003772,5.836e-05,4.093e-05,2.3e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 104.13
S298 (cal/mol*K) = 9.94
G298 (kcal/mol) = 101.17 |
|
|
! Library reaction: Unclassified
CO2(15)+C3H4(718)(+M)=CO2(213)+C3H4(718)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -3.312e+01 -1.956e-02 -1.346e-02 -7.331e-03 /
CHEB/ 3.706e+01 1.457e-02 9.969e-03 5.374e-03 /
CHEB/ 3.085e-01 9.454e-04 6.832e-04 4.021e-04 /
CHEB/ 7.241e-02 4.775e-04 3.316e-04 1.835e-04 /
CHEB/ 1.021e-02 1.772e-04 1.238e-04 6.914e-05 /
CHEB/ -3.772e-03 5.836e-05 4.093e-05 2.300e-05 /
DUPLICATE
|
| 702. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -40.9 | -16.9 | -8.7 | -4.5 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -40.9 | -16.9 | -8.7 | -4.5 |
|---|
Chebyshev(coeffs=[[-31.52,-0.008542,-0.005914,-0.003256],[35.18,0.007037,0.004861,0.002666],[0.2428,0.0004663,0.0003298,0.0001879],[0.05069,3.49e-05,2.503e-05,1.457e-05],[0.01707,-2.454e-05,-1.686e-05,-9.158e-06],[-0.008055,-9.48e-06,-6.59e-06,-3.651e-06]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 104.13
S298 (cal/mol*K) = 9.94
G298 (kcal/mol) = 101.17 |
|
|
! Library reaction: Unclassified
CO2(15)+C3H4(718)(+M)=CO2(213)+C3H4(718)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -3.152e+01 -8.542e-03 -5.914e-03 -3.256e-03 /
CHEB/ 3.518e+01 7.037e-03 4.861e-03 2.666e-03 /
CHEB/ 2.428e-01 4.663e-04 3.298e-04 1.879e-04 /
CHEB/ 5.069e-02 3.490e-05 2.503e-05 1.457e-05 /
CHEB/ 1.707e-02 -2.454e-05 -1.686e-05 -9.158e-06 /
CHEB/ -8.055e-03 -9.480e-06 -6.590e-06 -3.651e-06 /
DUPLICATE
|
| 703. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -41.5 | -16.6 | -8.2 | -4.0 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -41.5 | -16.6 | -8.2 | -4.0 |
|---|
Chebyshev(coeffs=[[-32.08,-0.003801,-0.002641,-0.001462],[36.48,-0.0003071,-0.0002128,-0.0001173],[0.1301,0.0004483,0.0003111,0.0001719],[0.03988,0.0003228,0.000224,0.0001237],[-0.001363,0.0001789,0.0001242,6.859e-05],[-0.01154,9.506e-05,6.601e-05,3.65e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 104.13
S298 (cal/mol*K) = 9.94
G298 (kcal/mol) = 101.17 |
|
|
! Library reaction: Unclassified
CO2(15)+C3H4(718)(+M)=CO2(213)+C3H4(718)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -3.208e+01 -3.801e-03 -2.641e-03 -1.462e-03 /
CHEB/ 3.648e+01 -3.071e-04 -2.128e-04 -1.173e-04 /
CHEB/ 1.301e-01 4.483e-04 3.111e-04 1.719e-04 /
CHEB/ 3.988e-02 3.228e-04 2.240e-04 1.237e-04 /
CHEB/ -1.363e-03 1.789e-04 1.242e-04 6.859e-05 /
CHEB/ -1.154e-02 9.506e-05 6.601e-05 3.650e-05 /
DUPLICATE
|
| 704. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -40.6 | -16.2 | -8.0 | -3.9 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -40.6 | -16.2 | -8.0 | -3.9 |
|---|
Chebyshev(coeffs=[[-31.26,-0.0194,-0.01336,-0.007284],[35.73,0.01304,0.008919,0.004809],[0.09078,0.0007916,0.00057,0.0003338],[0.02842,0.0002863,0.0001995,0.000111],[0.004685,0.0001137,7.927e-05,4.412e-05],[-0.003949,4.979e-05,3.472e-05,1.934e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 104.13
S298 (cal/mol*K) = 9.94
G298 (kcal/mol) = 101.17 |
|
|
! Library reaction: Unclassified
CO2(15)+C3H4(718)(+M)=CO2(213)+C3H4(718)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -3.126e+01 -1.940e-02 -1.336e-02 -7.284e-03 /
CHEB/ 3.573e+01 1.304e-02 8.919e-03 4.809e-03 /
CHEB/ 9.078e-02 7.916e-04 5.700e-04 3.338e-04 /
CHEB/ 2.842e-02 2.863e-04 1.995e-04 1.110e-04 /
CHEB/ 4.685e-03 1.137e-04 7.927e-05 4.412e-05 /
CHEB/ -3.949e-03 4.979e-05 3.472e-05 1.934e-05 /
DUPLICATE
|
| 705. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -36.2 | -13.4 | -5.8 | -2.0 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -36.2 | -13.4 | -5.8 | -2.1 |
|---|
Chebyshev(coeffs=[[-27.2,-0.04929,-0.03332,-0.0176],[33.45,0.03201,0.02113,0.01069],[-0.03365,-0.01137,-0.007339,-0.003555],[-0.01889,0.003539,0.002267,0.001082],[-0.01503,0.004878,0.003329,0.001786],[-0.009315,0.00355,0.00241,0.001282]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 104.13
S298 (cal/mol*K) = 9.94
G298 (kcal/mol) = 101.17 |
|
|
! Library reaction: Unclassified
CO2(15)+HCO(16)(+M)=CO2(213)+HCO(16)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -2.720e+01 -4.929e-02 -3.332e-02 -1.760e-02 /
CHEB/ 3.345e+01 3.201e-02 2.113e-02 1.069e-02 /
CHEB/ -3.365e-02 -1.137e-02 -7.339e-03 -3.555e-03 /
CHEB/ -1.889e-02 3.539e-03 2.267e-03 1.082e-03 /
CHEB/ -1.503e-02 4.878e-03 3.329e-03 1.786e-03 /
CHEB/ -9.315e-03 3.550e-03 2.410e-03 1.282e-03 /
DUPLICATE
|
| 706. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.1 | +5.8 | +5.7 | +5.6 |
|---|
Arrhenius(A=(4.8972e+14,'cm^3/(mol*s)'), n=-0.947, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -60.99
S298 (cal/mol*K) = -7.16
G298 (kcal/mol) = -58.86 |
|
|
! Library reaction: Unclassified
HO2(12)+CHO3(309)=O2(2)+CH2O3(747) 4.897200e+14 -0.947 0.000
|
| 707. |
.png) |
⇔ |
.png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +9.6 | +9.5 | +9.4 | +9.4 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +10.0 | +9.9 | +9.9 | +9.9 |
|---|
Chebyshev(coeffs=[[9.237,1.077,-0.3379,-0.01303],[-0.1708,0.1842,0.01262,-0.03173],[-0.03722,0.03401,0.008752,-0.005176],[-0.01214,0.01048,0.003057,-0.001321],[-0.004568,0.003801,0.00118,-0.0004184],[-0.001848,0.001494,0.0004856,-0.000146]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = -104.13
S298 (cal/mol*K) = -9.94
G298 (kcal/mol) = -101.17 |
|
|
! Library reaction: Unclassified
CO2(213)(+M)=CO2(15)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ 9.237e+00 1.077e+00 -3.379e-01 -1.303e-02 /
CHEB/ -1.708e-01 1.842e-01 1.262e-02 -3.173e-02 /
CHEB/ -3.722e-02 3.401e-02 8.752e-03 -5.176e-03 /
CHEB/ -1.214e-02 1.048e-02 3.057e-03 -1.321e-03 /
CHEB/ -4.568e-03 3.801e-03 1.180e-03 -4.184e-04 /
CHEB/ -1.848e-03 1.494e-03 4.856e-04 -1.460e-04 /
|
| 708. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +2.4 | +4.9 | +6.1 | +6.9 |
|---|
Arrhenius(A=(0.00418274,'cm^3/(mol*s)'), n=4.775, Ea=(4.718,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -5.75
S298 (cal/mol*K) = -1.19
G298 (kcal/mol) = -5.39 |
|
|
! Library reaction: Unclassified
CH2O2(77)+CH3(18)=CHO2(125)+CH4(1) 4.182740e-03 4.775 4.718
|
| 709. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -1.9 | +1.9 | +3.4 | +4.2 |
|---|
Arrhenius(A=(11247.8,'cm^3/(mol*s)'), n=2.344, Ea=(14.391,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -24.84
S298 (cal/mol*K) = -2.18
G298 (kcal/mol) = -24.19 |
|
|
! Library reaction: Unclassified
H2O2(13)+CHO2(121)=HO2(12)+CH2O2(77) 1.124776e+04 2.344 14.391
|
| 710. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +2.0 | +4.0 | +5.0 | +5.7 |
|---|
Arrhenius(A=(9.36826e-05,'cm^3/(mol*s)'), n=4.865, Ea=(2.586,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -11.71
S298 (cal/mol*K) = -2.00
G298 (kcal/mol) = -11.12 |
|
|
! Library reaction: Unclassified
H2O2(13)+CHO2(125)=HO2(12)+CH2O2(77) 9.368260e-05 4.865 2.586
|
| 711. |
+ .png) |
⇔ |
.png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +2.2 | +3.5 | +3.7 | +3.9 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +2.3 | +4.0 | +4.5 | +4.7 |
|---|
Chebyshev(coeffs=[[8.014,0.7719,-0.143,0.005023],[2.047,0.7686,-0.01847,-0.032],[-0.1505,0.2215,0.04445,-0.007326],[-0.01941,0.01023,0.02294,0.005237],[0.02552,-0.02086,0.001298,0.003448],[0.02051,-0.006849,-0.003572,-9.367e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = -21.35
S298 (cal/mol*K) = -32.57
G298 (kcal/mol) = -11.64 |
|
|
! Library reaction: Unclassified
CO(14)+CO2(213)(+M)=C2O3(1082)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ 8.014e+00 7.719e-01 -1.430e-01 5.023e-03 /
CHEB/ 2.047e+00 7.686e-01 -1.847e-02 -3.200e-02 /
CHEB/ -1.505e-01 2.215e-01 4.445e-02 -7.326e-03 /
CHEB/ -1.941e-02 1.023e-02 2.294e-02 5.237e-03 /
CHEB/ 2.552e-02 -2.086e-02 1.298e-03 3.448e-03 /
CHEB/ 2.051e-02 -6.849e-03 -3.572e-03 -9.367e-05 /
|
| 714. |
+ .png) |
⇔ |
.png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +3.6 | +5.6 | +5.6 | +5.3 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +2.9 | +5.5 | +6.0 | +5.9 |
|---|
Chebyshev(coeffs=[[9.325,-0.4913,-0.2123,0.01125],[2.439,1.519,0.008145,-0.03312],[-0.4033,0.4685,0.06109,0.002904],[-0.3143,0.08987,0.02238,0.0026],[-0.1422,-0.002522,0.006629,-0.001278],[-0.04485,-0.01468,0.002305,0.0001661]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = -55.80
S298 (cal/mol*K) = -24.87
G298 (kcal/mol) = -48.39 |
|
|
! Library reaction: Unclassified
H(6)+C#CC(199)(+M)=C3H5(202)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ 9.325e+00 -4.913e-01 -2.123e-01 1.125e-02 /
CHEB/ 2.439e+00 1.519e+00 8.145e-03 -3.312e-02 /
CHEB/ -4.033e-01 4.685e-01 6.109e-02 2.904e-03 /
CHEB/ -3.143e-01 8.987e-02 2.238e-02 2.600e-03 /
CHEB/ -1.422e-01 -2.522e-03 6.629e-03 -1.278e-03 /
CHEB/ -4.485e-02 -1.468e-02 2.305e-03 1.661e-04 /
DUPLICATE
|
| 717. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.5 | +5.9 | +6.0 | +6.1 |
|---|
Arrhenius(A=(1.81e+12,'cm^3/(mol*s)'), n=0, Ea=(1.768,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -54.01
S298 (cal/mol*K) = -2.48
G298 (kcal/mol) = -53.27 |
|
|
! Library reaction: Unclassified
CH2(T)(17)+C3H5(202)=CH3(18)+C3H4(718) 1.810000e+12 0.000 1.768
|
| 719. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.7 | +5.8 | +5.9 | +6.0 |
|---|
Arrhenius(A=(9.661e+09,'cm^3/(mol*s)'), n=0.617, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -31.71
S298 (cal/mol*K) = -3.52
G298 (kcal/mol) = -30.66 |
|
|
! Library reaction: Unclassified
HCO(16)+C3H5(202)=CH2O(19)+C3H4(718) 9.661000e+09 0.617 0.000
|
| 720. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +3.8 | +5.1 | +5.5 | +5.7 |
|---|
Arrhenius(A=(2.41e+12,'cm^3/(mol*s)'), n=0, Ea=(6,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -53.85
S298 (cal/mol*K) = -5.63
G298 (kcal/mol) = -52.17 |
|
|
! Library reaction: Unclassified
C2H3(28)+C3H5(202)=C2H4(29)+C3H4(718) 2.410000e+12 0.000 6.000
|
| 721. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.7 | +5.9 | +6.1 | +6.1 |
|---|
Arrhenius(A=(3.27848e+10,'cm^3/(mol*s)'), n=0.506, Ea=(0.42,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -76.74
S298 (cal/mol*K) = -5.16
G298 (kcal/mol) = -75.20 |
|
|
! Library reaction: Unclassified
C2H(21)+C3H5(202)=C2H2(22)+C3H4(718) 3.278480e+10 0.506 0.420
|
| 723. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +3.4 | +4.7 | +5.1 | +5.3 |
|---|
Arrhenius(A=(9.64e+11,'cm^3/(mol*s)'), n=0, Ea=(6,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -44.16
S298 (cal/mol*K) = -5.49
G298 (kcal/mol) = -42.53 |
|
|
! Library reaction: Unclassified
C2H5(31)+C3H5(202)=C2H6(30)+C3H4(718) 9.640000e+11 0.000 6.000
|
| 724. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.6 | +4.9 | +5.0 | +5.0 |
|---|
Arrhenius(A=(1.75342e+11,'cm^3/(mol*s)'), n=-0.028, Ea=(1.376,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -30.93
S298 (cal/mol*K) = -0.91
G298 (kcal/mol) = -30.66 |
|
|
! Library reaction: Unclassified
HO2(12)+C3H5(202)=H2O2(13)+C3H4(718) 1.753420e+11 -0.028 1.376
|
| 725. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +2.7 | +3.8 | +4.2 | +4.4 |
|---|
Arrhenius(A=(8.43e+10,'cm^3/(mol*s)'), n=0, Ea=(5.011,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -35.43
S298 (cal/mol*K) = -3.84
G298 (kcal/mol) = -34.28 |
|
|
! Library reaction: Unclassified
C3H3(635)+C3H5(202)=C#CC(199)+C3H4(718) 8.430000e+10 0.000 5.011
|
| 726. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +2.7 | +3.8 | +4.2 | +4.4 |
|---|
Arrhenius(A=(8.43e+10,'cm^3/(mol*s)'), n=0, Ea=(5.201,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -34.64
S298 (cal/mol*K) = -3.49
G298 (kcal/mol) = -33.60 |
|
|
! Library reaction: Unclassified
C3H3(635)+C3H5(202)=C3H4(718)+C3H4(718) 8.430000e+10 0.000 5.201
|
| 727. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +3.9 | +4.4 | +4.6 | +4.7 |
|---|
Arrhenius(A=(8.43e+10,'cm^3/(mol*s)'), n=0, Ea=(2.259,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -49.74
S298 (cal/mol*K) = -1.00
G298 (kcal/mol) = -49.44 |
|
|
! Library reaction: Unclassified
HCCO(20)+C3H5(202)=CH2CO(27)+C3H4(718) 8.430000e+10 0.000 2.259
|
| 729. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.9 | +7.2 | +7.3 | +7.3 |
|---|
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(1.413,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -46.22
S298 (cal/mol*K) = 3.26
G298 (kcal/mol) = -47.19 |
|
|
! Library reaction: Unclassified
O(7)+C3H5(202)=OH(8)+C3H4(718) 3.000000e+13 0.000 1.413
|
| 730. |
+ .png) |
⇔ |
.png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +5.8 | +6.8 | +6.7 | +6.3 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +5.8 | +6.9 | +7.1 | +6.9 |
|---|
Chebyshev(coeffs=[[11.72,0.3592,-0.05125,0.00148],[0.874,0.6156,-0.07219,-0.002645],[-0.3522,0.3891,-0.01619,-0.008996],[-0.2537,0.1762,0.01823,-0.007034],[-0.1315,0.04691,0.02138,-0.0007783],[-0.05278,-0.005361,0.01045,0.002919]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = -56.59
S298 (cal/mol*K) = -25.21
G298 (kcal/mol) = -49.08 |
|
|
! Library reaction: Unclassified
H(6)+C3H4(718)(+M)=C3H5(202)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ 1.172e+01 3.592e-01 -5.125e-02 1.480e-03 /
CHEB/ 8.740e-01 6.156e-01 -7.219e-02 -2.645e-03 /
CHEB/ -3.522e-01 3.891e-01 -1.619e-02 -8.996e-03 /
CHEB/ -2.537e-01 1.762e-01 1.823e-02 -7.034e-03 /
CHEB/ -1.315e-01 4.691e-02 2.138e-02 -7.783e-04 /
CHEB/ -5.278e-02 -5.361e-03 1.045e-02 2.919e-03 /
DUPLICATE
|
| 731. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.9 | +6.1 | +6.2 | +6.3 |
|---|
Arrhenius(A=(2.17548e+10,'cm^3/(mol*s)'), n=0.59, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -55.77
S298 (cal/mol*K) = -3.08
G298 (kcal/mol) = -54.85 |
|
|
! Library reaction: Unclassified
CHO2(121)+C3H5(202)=CH2O2(77)+C3H4(718) 2.175480e+10 0.590 0.000
|
| 732. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.7 | +5.8 | +5.9 | +6.0 |
|---|
Arrhenius(A=(9.661e+09,'cm^3/(mol*s)'), n=0.617, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -42.64
S298 (cal/mol*K) = -2.90
G298 (kcal/mol) = -41.78 |
|
|
! Library reaction: Unclassified
CHO2(125)+C3H5(202)=CH2O2(77)+C3H4(718) 9.661000e+09 0.617 0.000
|
| 733. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -25.6 | -9.0 | -3.4 | -0.6 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -25.7 | -9.0 | -3.4 | -0.6 |
|---|
Chebyshev(coeffs=[[-17.45,-0.06099,-0.04054,-0.02078],[24.49,0.06706,0.04403,0.02206],[-0.00889,-0.002454,-0.0009858,9.726e-05],[-0.00402,-0.004014,-0.002728,-0.001453],[-0.003487,-0.001273,-0.0009156,-0.0005347],[-0.006313,4.932e-05,8.617e-06,-1.863e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 74.84
S298 (cal/mol*K) = 8.10
G298 (kcal/mol) = 72.43 |
|
|
! Library reaction: Unclassified
CH3(18)+C2H2(22)(+M)=CH2(T)(17)+C2H3(28)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -1.745e+01 -6.099e-02 -4.054e-02 -2.078e-02 /
CHEB/ 2.449e+01 6.706e-02 4.403e-02 2.206e-02 /
CHEB/ -8.890e-03 -2.454e-03 -9.858e-04 9.726e-05 /
CHEB/ -4.020e-03 -4.014e-03 -2.728e-03 -1.453e-03 /
CHEB/ -3.487e-03 -1.273e-03 -9.156e-04 -5.347e-04 /
CHEB/ -6.313e-03 4.932e-05 8.617e-06 -1.863e-05 /
|
| 735. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -19.9 | -5.1 | -0.3 | +2.1 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -19.9 | -5.1 | -0.3 | +2.1 |
|---|
Chebyshev(coeffs=[[-12.04,-0.0601,-0.03994,-0.02047],[21.73,0.06643,0.04361,0.02184],[-0.1294,-0.002579,-0.001069,5.398e-05],[-0.05087,-0.004026,-0.002739,-0.00146],[-0.01589,-0.001253,-0.0009027,-0.0005288],[-0.005682,6.516e-05,1.969e-05,-1.245e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 68.05
S298 (cal/mol*K) = 16.07
G298 (kcal/mol) = 63.26 |
|
|
! Library reaction: Unclassified
H(6)+C#CC(199)(+M)=CH2(T)(17)+C2H3(28)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -1.204e+01 -6.010e-02 -3.994e-02 -2.047e-02 /
CHEB/ 2.173e+01 6.643e-02 4.361e-02 2.184e-02 /
CHEB/ -1.294e-01 -2.579e-03 -1.069e-03 5.398e-05 /
CHEB/ -5.087e-02 -4.026e-03 -2.739e-03 -1.460e-03 /
CHEB/ -1.589e-02 -1.253e-03 -9.027e-04 -5.288e-04 /
CHEB/ -5.682e-03 6.516e-05 1.969e-05 -1.245e-05 /
|
| 736. |
.png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -38.7 | -12.5 | -4.2 | -0.2 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -37.7 | -11.5 | -3.2 | +0.8 |
|---|
Chebyshev(coeffs=[[-35.61,1.94,-0.03986,-0.02037],[38.49,0.06475,0.04238,0.02111],[-0.4876,-0.001967,-0.0006585,0.000268],[-0.1972,-0.003549,-0.002402,-0.001269],[-0.05928,-0.001157,-0.0008314,-0.000485],[-0.007105,-1.168e-05,-3.315e-05,-4.116e-05]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 123.86
S298 (cal/mol*K) = 40.94
G298 (kcal/mol) = 111.66 |
|
|
! Library reaction: Unclassified
C3H5(202)(+M)=CH2(T)(17)+C2H3(28)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -3.561e+01 1.940e+00 -3.986e-02 -2.037e-02 /
CHEB/ 3.849e+01 6.475e-02 4.238e-02 2.111e-02 /
CHEB/ -4.876e-01 -1.967e-03 -6.585e-04 2.680e-04 /
CHEB/ -1.972e-01 -3.549e-03 -2.402e-03 -1.269e-03 /
CHEB/ -5.928e-02 -1.157e-03 -8.314e-04 -4.850e-04 /
CHEB/ -7.105e-03 -1.168e-05 -3.315e-05 -4.116e-05 /
|
| 737. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -91.8 | -40.9 | -23.8 | -15.2 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -91.8 | -40.9 | -23.8 | -15.2 |
|---|
Chebyshev(coeffs=[[-78.85,-0.007914,-0.005485,-0.003024],[74.54,0.004811,0.003326,0.001826],[0.199,0.0003774,0.0002648,0.000149],[0.03068,0.000173,0.0001202,6.662e-05],[-0.002255,6.536e-05,4.55e-05,2.526e-05],[-0.005275,2.236e-05,1.558e-05,8.669e-06]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 229.60
S298 (cal/mol*K) = 11.48
G298 (kcal/mol) = 226.18 |
|
|
! Library reaction: Unclassified
CO2(15)+CO2(15)(+M)=O(7)+C2O3(290)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -7.885e+01 -7.914e-03 -5.485e-03 -3.024e-03 /
CHEB/ 7.454e+01 4.811e-03 3.326e-03 1.826e-03 /
CHEB/ 1.990e-01 3.774e-04 2.648e-04 1.490e-04 /
CHEB/ 3.068e-02 1.730e-04 1.202e-04 6.662e-05 /
CHEB/ -2.255e-03 6.536e-05 4.550e-05 2.526e-05 /
CHEB/ -5.275e-03 2.236e-05 1.558e-05 8.669e-06 /
|
| 738. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -69.2 | -29.4 | -16.1 | -9.5 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -69.3 | -29.4 | -16.1 | -9.5 |
|---|
Chebyshev(coeffs=[[-57.91,-0.01527,-0.01054,-0.005767],[58.42,0.01098,0.007537,0.00409],[0.02862,0.000495,0.0003602,0.0002143],[-0.01074,0.0002865,0.0001988,0.0001098],[-0.01418,0.0001105,7.702e-05,4.287e-05],[-0.01007,3.944e-05,2.755e-05,1.539e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 181.16
S298 (cal/mol*K) = 10.63
G298 (kcal/mol) = 177.99 |
|
|
! Library reaction: Unclassified
CO2(15)+CH2CO(27)(+M)=CH2(T)(17)+C2O3(290)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -5.791e+01 -1.527e-02 -1.054e-02 -5.767e-03 /
CHEB/ 5.842e+01 1.098e-02 7.537e-03 4.090e-03 /
CHEB/ 2.862e-02 4.950e-04 3.602e-04 2.143e-04 /
CHEB/ -1.074e-02 2.865e-04 1.988e-04 1.098e-04 /
CHEB/ -1.418e-02 1.105e-04 7.702e-05 4.287e-05 /
CHEB/ -1.007e-02 3.944e-05 2.755e-05 1.539e-05 /
|
| 739. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -45.3 | -19.7 | -11.3 | -7.2 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -45.3 | -19.8 | -11.3 | -7.2 |
|---|
Chebyshev(coeffs=[[-35.96,-0.04249,-0.02884,-0.01535],[37.4,0.02732,0.01819,0.009344],[-0.108,-0.008881,-0.005782,-0.002849],[-0.04603,0.003096,0.002019,0.0009988],[-0.0248,0.004301,0.002937,0.001578],[-0.01247,0.003045,0.002073,0.001109]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 117.98
S298 (cal/mol*K) = -2.10
G298 (kcal/mol) = 118.60 |
|
|
! Library reaction: Unclassified
CO2(15)+HCO(16)(+M)=H(6)+C2O3(290)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -3.596e+01 -4.249e-02 -2.884e-02 -1.535e-02 /
CHEB/ 3.740e+01 2.732e-02 1.819e-02 9.344e-03 /
CHEB/ -1.080e-01 -8.881e-03 -5.782e-03 -2.849e-03 /
CHEB/ -4.603e-02 3.096e-03 2.019e-03 9.988e-04 /
CHEB/ -2.480e-02 4.301e-03 2.937e-03 1.578e-03 /
CHEB/ -1.247e-02 3.045e-03 2.073e-03 1.109e-03 /
|
| 740. |
.png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +7.8 | +9.3 | +9.5 | +9.5 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +8.0 | +10.0 | +10.3 | +10.4 |
|---|
Chebyshev(coeffs=[[7.59,0.927,-0.1524,0.0009031],[2.178,0.8412,0.01414,-0.03549],[-0.2431,0.1832,0.06093,-0.001709],[-0.143,-0.03047,0.02069,0.008816],[-0.04221,-0.03844,-0.004061,0.003454],[-0.0004054,-0.01049,-0.005763,-0.0008401]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 1.84
S298 (cal/mol*K) = 33.06
G298 (kcal/mol) = -8.02 |
|
|
! Library reaction: Unclassified
C2O3(290)(+M)=CO(14)+CO2(213)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ 7.590e+00 9.270e-01 -1.524e-01 9.031e-04 /
CHEB/ 2.178e+00 8.412e-01 1.414e-02 -3.549e-02 /
CHEB/ -2.431e-01 1.832e-01 6.093e-02 -1.709e-03 /
CHEB/ -1.430e-01 -3.047e-02 2.069e-02 8.816e-03 /
CHEB/ -4.221e-02 -3.844e-02 -4.061e-03 3.454e-03 /
CHEB/ -4.054e-04 -1.049e-02 -5.763e-03 -8.401e-04 /
|
| 741. |
.png) |
⇔ |
.png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +9.9 | +9.5 | +8.9 | +8.4 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +10.9 | +10.6 | +10.2 | +9.9 |
|---|
Chebyshev(coeffs=[[9.542,2.241,-0.00375,-0.01005],[-0.7909,0.4116,0.0001079,-0.01752],[-0.4021,0.2556,0.01139,-0.01077],[-0.1881,0.1154,0.01234,-0.003549],[-0.07416,0.03816,0.005131,0.00031],[-0.02249,0.0109,-0.0009839,0.0006395]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = -19.51
S298 (cal/mol*K) = 0.49
G298 (kcal/mol) = -19.66 |
|
|
! Library reaction: Unclassified
C2O3(290)(+M)=C2O3(1082)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ 9.542e+00 2.241e+00 -3.750e-03 -1.005e-02 /
CHEB/ -7.909e-01 4.116e-01 1.079e-04 -1.752e-02 /
CHEB/ -4.021e-01 2.556e-01 1.139e-02 -1.077e-02 /
CHEB/ -1.881e-01 1.154e-01 1.234e-02 -3.549e-03 /
CHEB/ -7.416e-02 3.816e-02 5.131e-03 3.100e-04 /
CHEB/ -2.249e-02 1.090e-02 -9.839e-04 6.395e-04 /
|
| 744. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.7 | +6.7 | +6.7 | +6.7 |
|---|
Arrhenius(A=(5e+12,'cm^3/(mol*s)'), n=-0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -86.43
S298 (cal/mol*K) = -4.76
G298 (kcal/mol) = -85.01 |
|
|
! Library reaction: Unclassified
OH(8)+C3H5(167)=H2O(3)+C#CC(199) 5.000000e+12 -0.000 0.000
|
| 745. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.3 | +6.3 | +6.3 | +6.3 |
|---|
Arrhenius(A=(1.81e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -78.27
S298 (cal/mol*K) = -6.16
G298 (kcal/mol) = -76.43 |
|
|
! Library reaction: Unclassified
CH2(T)(17)+C3H5(167)=CH3(18)+C#CC(199) 1.810000e+12 0.000 0.000
|
| 746. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.2 | +5.4 | +5.4 | +5.3 |
|---|
Arrhenius(A=(5.2e+15,'cm^3/(mol*s)'), n=-1.26, Ea=(2.475,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -16.83
S298 (cal/mol*K) = -0.16
G298 (kcal/mol) = -16.78 |
|
|
! Library reaction: Unclassified
O2(2)+C3H5(167)=HO2(12)+C#CC(199) 5.200000e+15 -1.260 2.475
|
| 748. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.8 | +6.0 | +6.1 | +6.1 |
|---|
Arrhenius(A=(2.6224e+10,'cm^3/(mol*s)'), n=0.521, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -55.97
S298 (cal/mol*K) = -7.21
G298 (kcal/mol) = -53.82 |
|
|
! Library reaction: Unclassified
HCO(16)+C3H5(167)=CH2O(19)+C#CC(199) 2.622400e+10 0.521 0.000
|
| 749. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.8 | +6.0 | +6.1 | +6.1 |
|---|
Arrhenius(A=(2.55852e+10,'cm^3/(mol*s)'), n=0.526, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -78.10
S298 (cal/mol*K) = -9.32
G298 (kcal/mol) = -75.33 |
|
|
! Library reaction: Unclassified
C2H3(28)+C3H5(167)=C2H4(29)+C#CC(199) 2.558520e+10 0.526 0.000
|
| 750. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.2 | +6.2 | +6.2 | +6.2 |
|---|
Arrhenius(A=(1.8697e+12,'cm^3/(mol*s)'), n=-0.032, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -68.42
S298 (cal/mol*K) = -9.18
G298 (kcal/mol) = -65.68 |
|
|
! Library reaction: Unclassified
C2H5(31)+C3H5(167)=C2H6(30)+C#CC(199) 1.869700e+12 -0.032 0.000
|
| 751. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.8 | +6.0 | +6.1 | +6.1 |
|---|
Arrhenius(A=(2.76044e+10,'cm^3/(mol*s)'), n=0.516, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -101.00
S298 (cal/mol*K) = -8.85
G298 (kcal/mol) = -98.36 |
|
|
! Library reaction: Unclassified
C2H(21)+C3H5(167)=C2H2(22)+C#CC(199) 2.760440e+10 0.516 0.000
|
| 752. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.8 | +6.0 | +6.1 | +6.1 |
|---|
Arrhenius(A=(2.55852e+10,'cm^3/(mol*s)'), n=0.526, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -73.99
S298 (cal/mol*K) = -4.69
G298 (kcal/mol) = -72.60 |
|
|
! Library reaction: Unclassified
HCCO(20)+C3H5(167)=CH2CO(27)+C#CC(199) 2.558520e+10 0.526 0.000
|
| 753. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.2 | +6.2 | +6.2 | +6.2 |
|---|
Arrhenius(A=(2.41088e+12,'cm^3/(mol*s)'), n=-0.063, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -59.68
S298 (cal/mol*K) = -7.53
G298 (kcal/mol) = -57.44 |
|
|
! Library reaction: Unclassified
C3H3(635)+C3H5(167)=C#CC(199)+C#CC(199) 2.410880e+12 -0.063 0.000
|
| 754. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.6 | +5.8 | +5.9 | +6.0 |
|---|
Arrhenius(A=(1.08774e+10,'cm^3/(mol*s)'), n=0.59, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -55.18
S298 (cal/mol*K) = -4.59
G298 (kcal/mol) = -53.81 |
|
|
! Library reaction: Unclassified
HO2(12)+C3H5(167)=H2O2(13)+C#CC(199) 1.087740e+10 0.590 0.000
|
| 756. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.5 | +6.9 | +7.1 | +7.2 |
|---|
Arrhenius(A=(5.52251e+09,'cm^3/(mol*s)'), n=1.067, Ea=(0.325,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -70.47
S298 (cal/mol*K) = -0.42
G298 (kcal/mol) = -70.35 |
|
|
! Library reaction: Unclassified
O(7)+C3H5(167)=OH(8)+C#CC(199) 5.522510e+09 1.067 0.325
|
| 757. |
+ .png) |
⇔ |
.png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +5.6 | +5.5 | +5.0 | +4.7 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +5.8 | +6.3 | +5.9 | +5.7 |
|---|
Chebyshev(coeffs=[[10.92,0.9555,-0.1483,0.01555],[0.2299,0.9531,0.03205,-0.03862],[-0.5152,0.1709,0.1003,-0.001814],[-0.1563,-0.05176,0.02439,0.01683],[-0.005862,-0.04869,-0.01287,0.005877],[0.03023,-0.01496,-0.01149,-0.002131]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = -32.34
S298 (cal/mol*K) = -21.53
G298 (kcal/mol) = -25.92 |
|
|
! Library reaction: Unclassified
H(6)+C#CC(199)(+M)=C3H5(167)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ 1.092e+01 9.555e-01 -1.483e-01 1.555e-02 /
CHEB/ 2.299e-01 9.531e-01 3.205e-02 -3.862e-02 /
CHEB/ -5.152e-01 1.709e-01 1.003e-01 -1.814e-03 /
CHEB/ -1.563e-01 -5.176e-02 2.439e-02 1.683e-02 /
CHEB/ -5.862e-03 -4.869e-02 -1.287e-02 5.877e-03 /
CHEB/ 3.023e-02 -1.496e-02 -1.149e-02 -2.131e-03 /
DUPLICATE
|
| 758. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.9 | +6.1 | +6.2 | +6.3 |
|---|
Arrhenius(A=(2.17548e+10,'cm^3/(mol*s)'), n=0.59, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -80.03
S298 (cal/mol*K) = -6.77
G298 (kcal/mol) = -78.01 |
|
|
! Library reaction: Unclassified
CHO2(121)+C3H5(167)=CH2O2(77)+C#CC(199) 2.175480e+10 0.590 0.000
|
| 759. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.8 | +6.0 | +6.1 | +6.1 |
|---|
Arrhenius(A=(2.6224e+10,'cm^3/(mol*s)'), n=0.521, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -66.90
S298 (cal/mol*K) = -6.59
G298 (kcal/mol) = -64.93 |
|
|
! Library reaction: Unclassified
CHO2(125)+C3H5(167)=CH2O2(77)+C#CC(199) 2.622400e+10 0.521 0.000
|
| 760. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.8 | +6.0 | +6.1 | +6.1 |
|---|
Arrhenius(A=(2.55852e+10,'cm^3/(mol*s)'), n=0.526, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -58.89
S298 (cal/mol*K) = -7.18
G298 (kcal/mol) = -56.76 |
|
|
! Library reaction: Unclassified
C3H3(635)+C3H5(167)=C#CC(199)+C3H4(718) 2.558520e+10 0.526 0.000
|
| 762. |
+ .png) |
⇔ |
.png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +2.1 | +5.4 | +6.4 | +6.8 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +1.1 | +4.9 | +6.2 | +6.8 |
|---|
Chebyshev(coeffs=[[8.789,-1.347,-0.07967,0.003931],[4.059,0.9728,-0.05915,-0.01249],[0.314,0.4032,0.05424,-0.01627],[-0.074,0.04693,0.06169,0.001739],[-0.05544,-0.05724,0.01983,0.01037],[-0.01537,-0.04784,-0.006976,0.005722]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = -33.12
S298 (cal/mol*K) = -21.88
G298 (kcal/mol) = -26.60 |
|
|
! Library reaction: Unclassified
H(6)+C3H4(718)(+M)=C3H5(167)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ 8.789e+00 -1.347e+00 -7.967e-02 3.931e-03 /
CHEB/ 4.059e+00 9.728e-01 -5.915e-02 -1.249e-02 /
CHEB/ 3.140e-01 4.032e-01 5.424e-02 -1.627e-02 /
CHEB/ -7.400e-02 4.693e-02 6.169e-02 1.739e-03 /
CHEB/ -5.544e-02 -5.724e-02 1.983e-02 1.037e-02 /
CHEB/ -1.537e-02 -4.784e-02 -6.976e-03 5.722e-03 /
DUPLICATE
|
| 764. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -25.3 | -8.8 | -3.5 | -0.9 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -25.3 | -8.8 | -3.5 | -0.9 |
|---|
Chebyshev(coeffs=[[-17.27,-0.029,-0.01962,-0.01038],[24.15,0.03234,0.02171,0.01134],[-0.1858,-0.001883,-0.00108,-0.0003916],[-0.0812,-0.00184,-0.00127,-0.0006954],[-0.03664,-0.000554,-0.000394,-0.0002264],[-0.01934,1.19e-05,1.933e-06,-4.721e-06]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 76.25
S298 (cal/mol*K) = 14.28
G298 (kcal/mol) = 71.99 |
|
|
! Library reaction: Unclassified
H(6)+C3H4(718)(+M)=CH2(S)(24)+C2H3(28)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -1.727e+01 -2.900e-02 -1.962e-02 -1.038e-02 /
CHEB/ 2.415e+01 3.234e-02 2.171e-02 1.134e-02 /
CHEB/ -1.858e-01 -1.883e-03 -1.080e-03 -3.916e-04 /
CHEB/ -8.120e-02 -1.840e-03 -1.270e-03 -6.954e-04 /
CHEB/ -3.664e-02 -5.540e-04 -3.940e-04 -2.264e-04 /
CHEB/ -1.934e-02 1.190e-05 1.933e-06 -4.721e-06 /
|
| 765. |
.png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -45.7 | -17.6 | -8.7 | -4.5 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -44.7 | -16.6 | -7.7 | -3.5 |
|---|
Chebyshev(coeffs=[[-42.36,1.965,-0.02391,-0.01273],[41.18,0.03767,0.02539,0.01334],[-0.5423,-0.001512,-0.0008217,-0.0002478],[-0.2144,-0.001895,-0.001307,-0.0007139],[-0.06914,-0.0006687,-0.0004725,-0.0002687],[-0.01561,-6.508e-05,-5.156e-05,-3.434e-05]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 132.84
S298 (cal/mol*K) = 39.50
G298 (kcal/mol) = 121.07 |
|
|
! Library reaction: Unclassified
C3H5(202)(+M)=CH2(S)(24)+C2H3(28)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -4.236e+01 1.965e+00 -2.391e-02 -1.273e-02 /
CHEB/ 4.118e+01 3.767e-02 2.539e-02 1.334e-02 /
CHEB/ -5.423e-01 -1.512e-03 -8.217e-04 -2.478e-04 /
CHEB/ -2.144e-01 -1.895e-03 -1.307e-03 -7.139e-04 /
CHEB/ -6.914e-02 -6.687e-04 -4.725e-04 -2.687e-04 /
CHEB/ -1.561e-02 -6.508e-05 -5.156e-05 -3.434e-05 /
|
| 766. |
.png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -35.6 | -12.6 | -5.2 | -1.5 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -34.6 | -11.6 | -4.2 | -0.5 |
|---|
Chebyshev(coeffs=[[-32.81,1.999,-0.000964,-0.000534],[33.91,0.001212,0.0008418,0.0004659],[-0.3375,3.309e-05,2.329e-05,1.316e-05],[-0.08245,-0.0001065,-7.403e-05,-4.098e-05],[0.007144,-6.486e-05,-4.513e-05,-2.505e-05],[0.01874,-1.432e-05,-9.996e-06,-5.573e-06]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 109.37
S298 (cal/mol*K) = 36.16
G298 (kcal/mol) = 98.60 |
|
|
! Library reaction: Unclassified
C3H5(167)(+M)=CH2(S)(24)+C2H3(28)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -3.281e+01 1.999e+00 -9.640e-04 -5.340e-04 /
CHEB/ 3.391e+01 1.212e-03 8.418e-04 4.659e-04 /
CHEB/ -3.375e-01 3.309e-05 2.329e-05 1.316e-05 /
CHEB/ -8.245e-02 -1.065e-04 -7.403e-05 -4.098e-05 /
CHEB/ 7.144e-03 -6.486e-05 -4.513e-05 -2.505e-05 /
CHEB/ 1.874e-02 -1.432e-05 -9.996e-06 -5.573e-06 /
|
| 767. |
.png) |
⇔ |
.png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +4.1 | +7.5 | +8.5 | +8.9 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +4.2 | +8.0 | +9.1 | +9.6 |
|---|
Chebyshev(coeffs=[[4.255,0.6638,-0.1316,0.006415],[4.968,0.8388,-0.08123,-0.02885],[-0.2026,0.2755,0.03467,-0.01802],[-0.07306,0.03192,0.02855,0.003499],[-0.01532,-0.00598,0.001177,0.005916],[-0.005893,0.004488,-0.00721,0.001292]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = -37.99
S298 (cal/mol*K) = -0.58
G298 (kcal/mol) = -37.81 |
|
|
! Library reaction: Unclassified
C3H3(983)(+M)=C3H3(635)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ 4.255e+00 6.638e-01 -1.316e-01 6.415e-03 /
CHEB/ 4.968e+00 8.388e-01 -8.123e-02 -2.885e-02 /
CHEB/ -2.026e-01 2.755e-01 3.467e-02 -1.802e-02 /
CHEB/ -7.306e-02 3.192e-02 2.855e-02 3.499e-03 /
CHEB/ -1.532e-02 -5.980e-03 1.177e-03 5.916e-03 /
CHEB/ -5.893e-03 4.488e-03 -7.210e-03 1.292e-03 /
|
| 768. |
.png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -31.9 | -10.6 | -3.7 | -0.2 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -30.9 | -9.6 | -2.7 | +0.8 |
|---|
Chebyshev(coeffs=[[-29.32,1.938,-0.04125,-0.02114],[31.43,0.06703,0.04397,0.022],[-0.2543,-0.002049,-0.0007122,0.0002414],[-0.04792,-0.003818,-0.002589,-0.001373],[0.01877,-0.001276,-0.0009146,-0.0005318],[0.01898,-1.348e-05,-3.473e-05,-4.235e-05]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 100.39
S298 (cal/mol*K) = 37.60
G298 (kcal/mol) = 89.18 |
|
|
! Library reaction: Unclassified
C3H5(167)(+M)=CH2(T)(17)+C2H3(28)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -2.932e+01 1.938e+00 -4.125e-02 -2.114e-02 /
CHEB/ 3.143e+01 6.703e-02 4.397e-02 2.200e-02 /
CHEB/ -2.543e-01 -2.049e-03 -7.122e-04 2.414e-04 /
CHEB/ -4.792e-02 -3.818e-03 -2.589e-03 -1.373e-03 /
CHEB/ 1.877e-02 -1.276e-03 -9.146e-04 -5.318e-04 /
CHEB/ 1.898e-02 -1.348e-05 -3.473e-05 -4.235e-05 /
|
| 769. |
.png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -34.3 | -11.5 | -4.0 | -0.3 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -33.3 | -10.5 | -3.0 | +0.7 |
|---|
Chebyshev(coeffs=[[-31.44,1.919,-0.0536,-0.02747],[33.56,0.08394,0.05494,0.02738],[-0.1508,-0.004886,-0.002466,-0.0005378],[-0.03186,-0.004099,-0.002797,-0.001498],[-0.0005154,-0.001209,-0.0008675,-0.0005052],[-0.005123,5.105e-06,-2.188e-05,-3.525e-05]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 107.14
S298 (cal/mol*K) = 36.41
G298 (kcal/mol) = 96.29 |
|
|
! Library reaction: Unclassified
C3H3(983)(+M)=CH2(T)(17)+C2H(21)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -3.144e+01 1.919e+00 -5.360e-02 -2.747e-02 /
CHEB/ 3.356e+01 8.394e-02 5.494e-02 2.738e-02 /
CHEB/ -1.508e-01 -4.886e-03 -2.466e-03 -5.378e-04 /
CHEB/ -3.186e-02 -4.099e-03 -2.797e-03 -1.498e-03 /
CHEB/ -5.154e-04 -1.209e-03 -8.675e-04 -5.052e-04 /
CHEB/ -5.123e-03 5.105e-06 -2.188e-05 -3.525e-05 /
|
| 770. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +2.2 | +4.8 | +5.6 | +5.9 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +2.2 | +4.8 | +5.6 | +5.8 |
|---|
Chebyshev(coeffs=[[8.972,-0.0183,-0.01199,-0.006016],[2.838,-0.02621,-0.01694,-0.008285],[0.3668,-0.00861,-0.00516,-0.00216],[-0.1309,0.003832,0.002956,0.001866],[-0.1285,0.007998,0.005427,0.002862],[-0.04425,0.006682,0.004294,0.002048]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = -2.71
S298 (cal/mol*K) = -6.34
G298 (kcal/mol) = -0.82 |
|
|
! Library reaction: Unclassified
OH(8)+CO2(213)(+M)=O(7)+CHO2(125)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ 8.972e+00 -1.830e-02 -1.199e-02 -6.016e-03 /
CHEB/ 2.838e+00 -2.621e-02 -1.694e-02 -8.285e-03 /
CHEB/ 3.668e-01 -8.610e-03 -5.160e-03 -2.160e-03 /
CHEB/ -1.309e-01 3.832e-03 2.956e-03 1.866e-03 /
CHEB/ -1.285e-01 7.998e-03 5.427e-03 2.862e-03 /
CHEB/ -4.425e-02 6.682e-03 4.294e-03 2.048e-03 /
|
| 771. |
+ (17).png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -1.6 | +0.3 | +1.4 | +2.1 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -1.6 | +0.3 | +1.4 | +2.1 |
|---|
Chebyshev(coeffs=[[5.121,-0.002075,-0.001443,-0.0007999],[2.7,0.001261,0.0008762,0.0004851],[0.5455,0.0001403,9.774e-05,5.437e-05],[0.2181,1.771e-05,1.234e-05,6.864e-06],[0.0537,-7.943e-06,-5.509e-06,-3.041e-06],[0.02664,1.333e-05,9.264e-06,5.131e-06]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 2.32
S298 (cal/mol*K) = -12.27
G298 (kcal/mol) = 5.97 |
|
|
! Library reaction: Unclassified
O2(2)+CH2(T)(17)(+M)=H(6)+CHO2(209)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ 5.121e+00 -2.075e-03 -1.443e-03 -7.999e-04 /
CHEB/ 2.700e+00 1.261e-03 8.762e-04 4.851e-04 /
CHEB/ 5.455e-01 1.403e-04 9.774e-05 5.437e-05 /
CHEB/ 2.181e-01 1.771e-05 1.234e-05 6.864e-06 /
CHEB/ 5.370e-02 -7.943e-06 -5.509e-06 -3.041e-06 /
CHEB/ 2.664e-02 1.333e-05 9.264e-06 5.131e-06 /
|
| 772. |
.png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -33.8 | -13.0 | -5.8 | -2.2 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -32.8 | -12.0 | -4.8 | -1.2 |
|---|
Chebyshev(coeffs=[[-31.08,2,-6.329e-05,-3.514e-05],[30.96,1.913e-05,1.331e-05,7.391e-06],[0.03901,2.822e-05,1.964e-05,1.09e-05],[0.117,-4.852e-06,-3.377e-06,-1.875e-06],[0.06944,-4.472e-06,-3.112e-06,-1.728e-06],[0.02183,3.573e-06,2.487e-06,1.38e-06]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 97.61
S298 (cal/mol*K) = 31.03
G298 (kcal/mol) = 88.36 |
|
|
! Library reaction: Unclassified
C1OO1(207)(+M)=H(6)+CHO2(209)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -3.108e+01 2.000e+00 -6.329e-05 -3.514e-05 /
CHEB/ 3.096e+01 1.913e-05 1.331e-05 7.391e-06 /
CHEB/ 3.901e-02 2.822e-05 1.964e-05 1.090e-05 /
CHEB/ 1.170e-01 -4.852e-06 -3.377e-06 -1.875e-06 /
CHEB/ 6.944e-02 -4.472e-06 -3.112e-06 -1.728e-06 /
CHEB/ 2.183e-02 3.573e-06 2.487e-06 1.380e-06 /
|
| 773. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -23.3 | -11.0 | -7.2 | -5.5 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -23.3 | -11.0 | -7.2 | -5.5 |
|---|
Chebyshev(coeffs=[[-16.02,-9.44e-05,-6.571e-05,-3.648e-05],[18.15,2.397e-05,1.668e-05,9.262e-06],[-0.4233,2.973e-05,2.07e-05,1.149e-05],[-0.0948,-4.715e-06,-3.282e-06,-1.822e-06],[-0.03398,-4.595e-06,-3.198e-06,-1.775e-06],[-0.01374,3.773e-06,2.626e-06,1.458e-06]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 62.40
S298 (cal/mol*K) = -7.38
G298 (kcal/mol) = 64.60 |
|
|
! Library reaction: Unclassified
O(7)+CH2O(19)(+M)=H(6)+CHO2(209)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -1.602e+01 -9.440e-05 -6.571e-05 -3.648e-05 /
CHEB/ 1.815e+01 2.397e-05 1.668e-05 9.262e-06 /
CHEB/ -4.233e-01 2.973e-05 2.070e-05 1.149e-05 /
CHEB/ -9.480e-02 -4.715e-06 -3.282e-06 -1.822e-06 /
CHEB/ -3.398e-02 -4.595e-06 -3.198e-06 -1.775e-06 /
CHEB/ -1.374e-02 3.773e-06 2.626e-06 1.458e-06 /
|
| 774. |
+ .png) |
⇔ |
.png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -2.7 | -2.2 | -1.8 | -1.5 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -1.7 | -1.2 | -0.8 | -0.4 |
|---|
Chebyshev(coeffs=[[3.589,1.996,-0.00249,-0.001377],[0.7719,0.003405,0.002362,0.001305],[0.2743,-0.0002781,-0.0001913,-0.0001042],[0.0976,-0.0001819,-0.0001265,-7.007e-05],[0.0435,5.251e-05,3.617e-05,1.974e-05],[0.01723,-6.977e-05,-4.828e-05,-2.654e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = -25.90
S298 (cal/mol*K) = -36.11
G298 (kcal/mol) = -15.14 |
|
|
! Library reaction: Unclassified
O(7)+HCO(16)(+M)=CHO2(209)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ 3.589e+00 1.996e+00 -2.490e-03 -1.377e-03 /
CHEB/ 7.719e-01 3.405e-03 2.362e-03 1.305e-03 /
CHEB/ 2.743e-01 -2.781e-04 -1.913e-04 -1.042e-04 /
CHEB/ 9.760e-02 -1.819e-04 -1.265e-04 -7.007e-05 /
CHEB/ 4.350e-02 5.251e-05 3.617e-05 1.974e-05 /
CHEB/ 1.723e-02 -6.977e-05 -4.828e-05 -2.654e-05 /
|
| 775. |
.png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -28.2 | -10.0 | -3.9 | -0.9 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -27.2 | -9.0 | -2.9 | +0.1 |
|---|
Chebyshev(coeffs=[[-25.77,2,-6.681e-05,-3.709e-05],[26.71,2.21e-05,1.538e-05,8.541e-06],[-0.01313,2.919e-05,2.031e-05,1.128e-05],[0.02049,-4.868e-06,-3.388e-06,-1.881e-06],[0.01591,-4.656e-06,-3.24e-06,-1.799e-06],[-0.01266,3.79e-06,2.638e-06,1.464e-06]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 82.75
S298 (cal/mol*K) = 20.21
G298 (kcal/mol) = 76.73 |
|
|
! Library reaction: Unclassified
CH2O2(59)(+M)=H(6)+CHO2(209)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -2.577e+01 2.000e+00 -6.681e-05 -3.709e-05 /
CHEB/ 2.671e+01 2.210e-05 1.538e-05 8.541e-06 /
CHEB/ -1.313e-02 2.919e-05 2.031e-05 1.128e-05 /
CHEB/ 2.049e-02 -4.868e-06 -3.388e-06 -1.881e-06 /
CHEB/ 1.591e-02 -4.656e-06 -3.240e-06 -1.799e-06 /
CHEB/ -1.266e-02 3.790e-06 2.638e-06 1.464e-06 /
|
| 776. |
.png) |
⇔ |
.png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +4.7 | +4.6 | +4.4 | +4.3 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +6.7 | +6.6 | +6.4 | +6.3 |
|---|
Chebyshev(coeffs=[[4.636,3.992,-0.005325,-0.002838],[-0.2467,0.009472,0.006379,0.003348],[-0.07356,-0.002815,-0.001836,-0.000908],[-0.04617,0.0004905,0.0002804,0.0001011],[-0.02245,-0.000282,-0.0001578,-5.336e-05],[-0.01171,0.000284,0.0001674,6.599e-05]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = -73.98
S298 (cal/mol*K) = 4.37
G298 (kcal/mol) = -75.28 |
|
|
! Library reaction: Unclassified
CHO2(209)(+M)=CHO2(121)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ 4.636e+00 3.992e+00 -5.325e-03 -2.838e-03 /
CHEB/ -2.467e-01 9.472e-03 6.379e-03 3.348e-03 /
CHEB/ -7.356e-02 -2.815e-03 -1.836e-03 -9.080e-04 /
CHEB/ -4.617e-02 4.905e-04 2.804e-04 1.011e-04 /
CHEB/ -2.245e-02 -2.820e-04 -1.578e-04 -5.336e-05 /
CHEB/ -1.171e-02 2.840e-04 1.674e-04 6.599e-05 /
|
| 777. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -26.2 | -10.0 | -4.4 | -1.6 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -26.2 | -10.0 | -4.4 | -1.6 |
|---|
Chebyshev(coeffs=[[-18.04,-0.000112,-7.797e-05,-4.327e-05],[24,4.3e-05,2.991e-05,1.658e-05],[0.03687,3.003e-05,2.09e-05,1.161e-05],[0.06309,-4.891e-06,-3.405e-06,-1.891e-06],[0.02905,-6.109e-06,-4.25e-06,-2.357e-06],[0.01171,4.802e-06,3.34e-06,1.852e-06]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 73.98
S298 (cal/mol*K) = -4.37
G298 (kcal/mol) = 75.28 |
|
|
! Library reaction: Unclassified
H(6)+CHO2(121)(+M)=H(6)+CHO2(209)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -1.804e+01 -1.120e-04 -7.797e-05 -4.327e-05 /
CHEB/ 2.400e+01 4.300e-05 2.991e-05 1.658e-05 /
CHEB/ 3.687e-02 3.003e-05 2.090e-05 1.161e-05 /
CHEB/ 6.309e-02 -4.891e-06 -3.405e-06 -1.891e-06 /
CHEB/ 2.905e-02 -6.109e-06 -4.250e-06 -2.357e-06 /
CHEB/ 1.171e-02 4.802e-06 3.340e-06 1.852e-06 /
|
| 778. |
.png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +9.9 | +9.7 | +9.6 | +9.5 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +10.9 | +10.7 | +10.6 | +10.5 |
|---|
Chebyshev(coeffs=[[9.825,1.992,-0.005117,-0.00273],[-0.3128,0.009113,0.00614,0.003226],[-0.06249,-0.002757,-0.0018,-0.0008925],[-0.01919,0.0005074,0.0002942,0.0001106],[-0.007392,-0.000252,-0.0001389,-4.468e-05],[-0.00278,0.0002634,0.0001549,6.062e-05]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = -85.72
S298 (cal/mol*K) = 22.54
G298 (kcal/mol) = -92.44 |
|
|
! Library reaction: Unclassified
CHO2(209)(+M)=H(6)+CO2(15)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ 9.825e+00 1.992e+00 -5.117e-03 -2.730e-03 /
CHEB/ -3.128e-01 9.113e-03 6.140e-03 3.226e-03 /
CHEB/ -6.249e-02 -2.757e-03 -1.800e-03 -8.925e-04 /
CHEB/ -1.919e-02 5.074e-04 2.942e-04 1.106e-04 /
CHEB/ -7.392e-03 -2.520e-04 -1.389e-04 -4.468e-05 /
CHEB/ -2.780e-03 2.634e-04 1.549e-04 6.062e-05 /
|
| 779. |
.png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -0.2 | +0.0 | +0.0 | +0.0 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +0.8 | +1.0 | +1.0 | +1.0 |
|---|
Chebyshev(coeffs=[[-0.1721,1.992,-0.00546,-0.002909],[0.2267,0.009692,0.006525,0.003423],[-0.005287,-0.002845,-0.001854,-0.0009156],[-0.03344,0.0004801,0.0002719,9.53e-05],[-0.02133,-0.0003038,-0.0001717,-5.993e-05],[-0.01223,0.0002947,0.0001738,6.854e-05]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = -61.22
S298 (cal/mol*K) = 35.18
G298 (kcal/mol) = -71.70 |
|
|
! Library reaction: Unclassified
CHO2(209)(+M)=OH(8)+CO(14)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -1.721e-01 1.992e+00 -5.460e-03 -2.909e-03 /
CHEB/ 2.267e-01 9.692e-03 6.525e-03 3.423e-03 /
CHEB/ -5.287e-03 -2.845e-03 -1.854e-03 -9.156e-04 /
CHEB/ -3.344e-02 4.801e-04 2.719e-04 9.530e-05 /
CHEB/ -2.133e-02 -3.038e-04 -1.717e-04 -5.993e-05 /
CHEB/ -1.223e-02 2.947e-04 1.738e-04 6.854e-05 /
|
| 780. |
.png) |
⇔ |
.png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +1.2 | +1.2 | +1.4 | +1.5 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +3.2 | +3.2 | +3.4 | +3.5 |
|---|
Chebyshev(coeffs=[[1.311,3.992,-0.005469,-0.002914],[0.04694,0.009709,0.006536,0.003429],[0.1578,-0.002847,-0.001855,-0.0009162],[0.05939,0.0004799,0.0002716,9.504e-05],[0.01558,-0.000305,-0.0001725,-6.027e-05],[-0.005711,0.0002958,0.0001744,6.883e-05]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = -87.11
S298 (cal/mol*K) = 4.19
G298 (kcal/mol) = -88.36 |
|
|
! Library reaction: Unclassified
CHO2(209)(+M)=CHO2(125)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ 1.311e+00 3.992e+00 -5.469e-03 -2.914e-03 /
CHEB/ 4.694e-02 9.709e-03 6.536e-03 3.429e-03 /
CHEB/ 1.578e-01 -2.847e-03 -1.855e-03 -9.162e-04 /
CHEB/ 5.939e-02 4.799e-04 2.716e-04 9.504e-05 /
CHEB/ 1.558e-02 -3.050e-04 -1.725e-04 -6.027e-05 /
CHEB/ -5.711e-03 2.958e-04 1.744e-04 6.883e-05 /
|
| 781. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -76.0 | -36.1 | -22.6 | -15.6 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -76.0 | -36.1 | -22.6 | -15.6 |
|---|
Chebyshev(coeffs=[[-64.55,-0.001164,-0.0008097,-0.0004491],[58.7,0.001089,0.000757,0.0004196],[0.2536,5.696e-06,4.156e-06,2.483e-06],[0.1384,-9.663e-07,-7.058e-07,-4.223e-07],[0.09226,-7.302e-05,-5.077e-05,-2.813e-05],[0.01881,4.376e-05,3.04e-05,1.683e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 179.98
S298 (cal/mol*K) = -8.89
G298 (kcal/mol) = 182.63 |
|
|
! Library reaction: Unclassified
H2O(3)+CO(14)(+M)=H(6)+CHO2(209)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -6.455e+01 -1.164e-03 -8.097e-04 -4.491e-04 /
CHEB/ 5.870e+01 1.089e-03 7.570e-04 4.196e-04 /
CHEB/ 2.536e-01 5.696e-06 4.156e-06 2.483e-06 /
CHEB/ 1.384e-01 -9.663e-07 -7.058e-07 -4.223e-07 /
CHEB/ 9.226e-02 -7.302e-05 -5.077e-05 -2.813e-05 /
CHEB/ 1.881e-02 4.376e-05 3.040e-05 1.683e-05 /
|
| 782. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -78.9 | -37.1 | -23.1 | -16.0 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -78.9 | -37.1 | -23.1 | -16.0 |
|---|
Chebyshev(coeffs=[[-67.29,-0.001166,-0.0008108,-0.0004497],[61.43,0.001088,0.0007563,0.0004193],[0.06426,5.713e-06,4.167e-06,2.489e-06],[0.07481,-8.977e-07,-6.581e-07,-3.958e-07],[0.06902,-7.305e-05,-5.079e-05,-2.814e-05],[0.01377,4.376e-05,3.04e-05,1.683e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 189.93
S298 (cal/mol*K) = 1.07
G298 (kcal/mol) = 189.61 |
|
|
! Library reaction: Unclassified
H2(9)+CO2(15)(+M)=H(6)+CHO2(209)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -6.729e+01 -1.166e-03 -8.108e-04 -4.497e-04 /
CHEB/ 6.143e+01 1.088e-03 7.563e-04 4.193e-04 /
CHEB/ 6.426e-02 5.713e-06 4.167e-06 2.489e-06 /
CHEB/ 7.481e-02 -8.977e-07 -6.581e-07 -3.958e-07 /
CHEB/ 6.902e-02 -7.305e-05 -5.079e-05 -2.814e-05 /
CHEB/ 1.377e-02 4.376e-05 3.040e-05 1.683e-05 /
|
| 783. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -31.7 | -14.5 | -8.5 | -5.3 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -31.7 | -14.5 | -8.5 | -5.3 |
|---|
Chebyshev(coeffs=[[-23.33,-0.001165,-0.0008105,-0.0004495],[25.54,0.001087,0.0007561,0.0004192],[0.1926,5.208e-06,3.817e-06,2.294e-06],[0.1105,-1.14e-06,-8.267e-07,-4.894e-07],[0.08105,-7.31e-05,-5.082e-05,-2.816e-05],[0.0145,4.373e-05,3.038e-05,1.682e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 76.90
S298 (cal/mol*K) = -14.16
G298 (kcal/mol) = 81.12 |
|
|
! Library reaction: Unclassified
OH(8)+HCO(16)(+M)=H(6)+CHO2(209)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -2.333e+01 -1.165e-03 -8.105e-04 -4.495e-04 /
CHEB/ 2.554e+01 1.087e-03 7.561e-04 4.192e-04 /
CHEB/ 1.926e-01 5.208e-06 3.817e-06 2.294e-06 /
CHEB/ 1.105e-01 -1.140e-06 -8.267e-07 -4.894e-07 /
CHEB/ 8.105e-02 -7.310e-05 -5.082e-05 -2.816e-05 /
CHEB/ 1.450e-02 4.373e-05 3.038e-05 1.682e-05 /
|
| 784. |
.png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -73.3 | -32.9 | -19.5 | -12.9 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -72.3 | -31.9 | -18.5 | -11.9 |
|---|
Chebyshev(coeffs=[[-68.05,1.999,-0.0008151,-0.0004521],[59.36,0.001084,0.0007541,0.000418],[-0.1742,6.441e-06,4.673e-06,2.769e-06],[-0.05345,-3.415e-07,-2.71e-07,-1.809e-07],[0.02564,-7.309e-05,-5.082e-05,-2.816e-05],[-0.01009,4.379e-05,3.042e-05,1.684e-05]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 186.34
S298 (cal/mol*K) = 23.93
G298 (kcal/mol) = 179.21 |
|
|
! Library reaction: Unclassified
CH2O2(77)(+M)=H(6)+CHO2(209)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -6.805e+01 1.999e+00 -8.151e-04 -4.521e-04 /
CHEB/ 5.936e+01 1.084e-03 7.541e-04 4.180e-04 /
CHEB/ -1.742e-01 6.441e-06 4.673e-06 2.769e-06 /
CHEB/ -5.345e-02 -3.415e-07 -2.710e-07 -1.809e-07 /
CHEB/ 2.564e-02 -7.309e-05 -5.082e-05 -2.816e-05 /
CHEB/ -1.009e-02 4.379e-05 3.042e-05 1.684e-05 /
|
| 785. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -34.9 | -16.6 | -10.7 | -7.7 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -34.9 | -16.6 | -10.7 | -7.7 |
|---|
Chebyshev(coeffs=[[-26.7,-0.001161,-0.0008074,-0.0004478],[27.06,0.00109,0.0007578,0.0004201],[-0.243,4.862e-06,3.576e-06,2.161e-06],[-0.03074,-1.477e-06,-1.061e-06,-6.195e-07],[0.03243,-7.307e-05,-5.08e-05,-2.815e-05],[-0.00215,4.372e-05,3.037e-05,1.681e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 87.11
S298 (cal/mol*K) = -4.19
G298 (kcal/mol) = 88.36 |
|
|
! Library reaction: Unclassified
H(6)+CHO2(125)(+M)=H(6)+CHO2(209)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -2.670e+01 -1.161e-03 -8.074e-04 -4.478e-04 /
CHEB/ 2.706e+01 1.090e-03 7.578e-04 4.201e-04 /
CHEB/ -2.430e-01 4.862e-06 3.576e-06 2.161e-06 /
CHEB/ -3.074e-02 -1.477e-06 -1.061e-06 -6.195e-07 /
CHEB/ 3.243e-02 -7.307e-05 -5.080e-05 -2.815e-05 /
CHEB/ -2.150e-03 4.372e-05 3.037e-05 1.681e-05 /
|
| 786. |
+ .png) |
⇔ |
.png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -2.0 | -1.6 | -1.2 | -1.0 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -1.0 | -0.6 | -0.2 | +0.0 |
|---|
Chebyshev(coeffs=[[4.28,1.996,-0.002592,-0.001434],[0.5633,0.003539,0.002455,0.001355],[0.2317,-0.000293,-0.0002015,-0.0001096],[0.08154,-0.0001781,-0.0001238,-6.863e-05],[0.0349,4.928e-05,3.393e-05,1.849e-05],[0.01352,-6.766e-05,-4.681e-05,-2.573e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = -18.41
S298 (cal/mol*K) = -32.48
G298 (kcal/mol) = -8.73 |
|
|
! Library reaction: Unclassified
H(6)+CO2(213)(+M)=CHO2(209)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ 4.280e+00 1.996e+00 -2.592e-03 -1.434e-03 /
CHEB/ 5.633e-01 3.539e-03 2.455e-03 1.355e-03 /
CHEB/ 2.317e-01 -2.930e-04 -2.015e-04 -1.096e-04 /
CHEB/ 8.154e-02 -1.781e-04 -1.238e-04 -6.863e-05 /
CHEB/ 3.490e-02 4.928e-05 3.393e-05 1.849e-05 /
CHEB/ 1.352e-02 -6.766e-05 -4.681e-05 -2.573e-05 /
|
| 787. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -5.6 | +0.1 | +2.2 | +3.3 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -5.7 | +0.1 | +2.2 | +3.3 |
|---|
Chebyshev(coeffs=[[1.233,-0.19,-0.1111,-0.04376],[8.477,0.2022,0.1105,0.03607],[0.2015,-0.02983,-0.009974,0.003103],[0.07266,-0.005682,-0.004698,-0.002938],[0.03183,0.009455,0.00538,0.001891],[0.01125,0.00582,0.004068,0.002243]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 7.43
S298 (cal/mol*K) = 3.53
G298 (kcal/mol) = 6.37 |
|
|
! Library reaction: Unclassified
O2(2)+C3H5(202)(+M)=HO2(12)+C3H4(718)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ 1.233e+00 -1.900e-01 -1.111e-01 -4.376e-02 /
CHEB/ 8.477e+00 2.022e-01 1.105e-01 3.607e-02 /
CHEB/ 2.015e-01 -2.983e-02 -9.974e-03 3.103e-03 /
CHEB/ 7.266e-02 -5.682e-03 -4.698e-03 -2.938e-03 /
CHEB/ 3.183e-02 9.455e-03 5.380e-03 1.891e-03 /
CHEB/ 1.125e-02 5.820e-03 4.068e-03 2.243e-03 /
|
| 788. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.9 | +7.4 | +7.8 | +8.0 |
|---|
Arrhenius(A=(4.99056e+07,'cm^3/(mol*s)'), n=1.91, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -74.40
S298 (cal/mol*K) = -9.26
G298 (kcal/mol) = -71.64 |
|
|
! Library reaction: Unclassified
CHO3(309)+C2H3(28)=CH2O3(747)+C2H2(22) 4.990560e+07 1.910 0.000
|
| 790. |
.png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -35.3 | -11.6 | -4.0 | -0.3 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -34.3 | -10.6 | -3.0 | +0.7 |
|---|
Chebyshev(coeffs=[[-32.32,1.998,-0.001288,-0.0007127],[34.65,-0.002252,-0.001564,-0.0008647],[-0.2523,-0.0003971,-0.0002748,-0.0001511],[-0.154,0.0003336,0.0002322,0.0001289],[-0.03884,0.0002212,0.0001536,8.499e-05],[0.003849,-4.515e-05,-3.138e-05,-1.739e-05]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 106.88
S298 (cal/mol*K) = 33.96
G298 (kcal/mol) = 96.76 |
|
|
! Library reaction: Unclassified
C3H7(93)(+M)=CH2(S)(24)+C2H5(31)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -3.232e+01 1.998e+00 -1.288e-03 -7.127e-04 /
CHEB/ 3.465e+01 -2.252e-03 -1.564e-03 -8.647e-04 /
CHEB/ -2.523e-01 -3.971e-04 -2.748e-04 -1.511e-04 /
CHEB/ -1.540e-01 3.336e-04 2.322e-04 1.289e-04 /
CHEB/ -3.884e-02 2.212e-04 1.536e-04 8.499e-05 /
CHEB/ 3.849e-03 -4.515e-05 -3.138e-05 -1.739e-05 /
|
| 791. |
.png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -30.2 | -8.5 | -1.5 | +1.9 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -29.2 | -7.5 | -0.5 | +2.9 |
|---|
Chebyshev(coeffs=[[-27.52,1.997,-0.00187,-0.001034],[31.83,-0.002988,-0.002072,-0.001144],[-0.2524,-0.0001533,-0.0001047,-5.628e-05],[-0.1543,0.0007371,0.0005119,0.0002831],[-0.03633,0.0003607,0.0002498,0.0001376],[0.006184,-0.0001151,-7.994e-05,-4.425e-05]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 97.89
S298 (cal/mol*K) = 35.40
G298 (kcal/mol) = 87.35 |
|
|
! Library reaction: Unclassified
C3H7(93)(+M)=CH2(T)(17)+C2H5(31)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -2.752e+01 1.997e+00 -1.870e-03 -1.034e-03 /
CHEB/ 3.183e+01 -2.988e-03 -2.072e-03 -1.144e-03 /
CHEB/ -2.524e-01 -1.533e-04 -1.047e-04 -5.628e-05 /
CHEB/ -1.543e-01 7.371e-04 5.119e-04 2.831e-04 /
CHEB/ -3.633e-02 3.607e-04 2.498e-04 1.376e-04 /
CHEB/ 6.184e-03 -1.151e-04 -7.994e-05 -4.425e-05 /
|
| 792. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +1.5 | +3.4 | +4.0 | +4.3 |
|---|
Arrhenius(A=(1.81e+11,'cm^3/(mol*s)'), n=-0, Ea=(8.566,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -10.93
S298 (cal/mol*K) = 0.62
G298 (kcal/mol) = -11.11 |
|
|
! Library reaction: Unclassified
CHO2(125)+CH2O(19)=HCO(16)+CH2O2(77) 1.810000e+11 -0.000 8.566
|
| 793. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +8.2 | +8.2 | +8.2 | +8.2 |
|---|
Arrhenius(A=(1.698e+14,'cm^3/(mol*s)'), n=-0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -93.75
S298 (cal/mol*K) = -8.84
G298 (kcal/mol) = -91.11 |
|
|
! Library reaction: Unclassified
CH3(18)+CH3O2(749)=CH2O2(77)+CH4(1) 1.698000e+14 -0.000 0.000
|
| 794. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.7 | +7.7 | +7.7 | +7.7 |
|---|
Arrhenius(A=(4.82e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -107.53
S298 (cal/mol*K) = -5.82
G298 (kcal/mol) = -105.80 |
|
|
! Library reaction: Unclassified
OH(8)+CH3O2(749)=H2O(3)+CH2O2(77) 4.820000e+13 0.000 0.000
|
| 795. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.6 | +7.6 | +7.6 | +7.6 |
|---|
Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -92.98
S298 (cal/mol*K) = -3.13
G298 (kcal/mol) = -92.04 |
|
|
! Library reaction: Unclassified
H(6)+CH3O2(749)=H2(9)+CH2O2(77) 4.000000e+13 0.000 0.000
|
| 796. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.8 | +7.8 | +7.8 | +7.8 |
|---|
Arrhenius(A=(6.02e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -99.21
S298 (cal/mol*K) = -10.38
G298 (kcal/mol) = -96.12 |
|
|
! Library reaction: Unclassified
CH3O2(749)+C2H3(28)=CH2O2(77)+C2H4(29) 6.020000e+13 0.000 0.000
|
| 797. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.4 | +7.4 | +7.4 | +7.4 |
|---|
Arrhenius(A=(2.40666e+13,'cm^3/(mol*s)'), n=-0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -122.10
S298 (cal/mol*K) = -9.91
G298 (kcal/mol) = -119.15 |
|
|
! Library reaction: Unclassified
CH3O2(749)+C2H(21)=CH2O2(77)+C2H2(22) 2.406660e+13 -0.000 0.000
|
| 798. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +8.3 | +8.3 | +8.3 | +8.3 |
|---|
Arrhenius(A=(1.808e+14,'cm^3/(mol*s)'), n=-0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -91.58
S298 (cal/mol*K) = -1.48
G298 (kcal/mol) = -91.14 |
|
|
! Library reaction: Unclassified
O(7)+CH3O2(749)=OH(8)+CH2O2(77) 1.808000e+14 -0.000 0.000
|
| 799. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +8.6 | +8.6 | +8.6 | +8.6 |
|---|
Arrhenius(A=(3.62e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -77.07
S298 (cal/mol*K) = -8.27
G298 (kcal/mol) = -74.61 |
|
|
! Library reaction: Unclassified
HCO(16)+CH3O2(749)=CH2O(19)+CH2O2(77) 3.620000e+14 0.000 0.000
|
| 800. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.9 | +6.8 | +6.7 | +6.6 |
|---|
Arrhenius(A=(1.84984e+14,'cm^3/(mol*s)'), n=-0.499, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -89.52
S298 (cal/mol*K) = -10.24
G298 (kcal/mol) = -86.47 |
|
|
! Library reaction: Unclassified
CH3O2(749)+C2H5(31)=CH2O2(77)+C2H6(30) 1.849836e+14 -0.499 0.000
|
| 801. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.6 | +7.6 | +7.6 | +7.6 |
|---|
Arrhenius(A=(3.62e+13,'cm^3/(mol*s)'), n=-0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -80.79
S298 (cal/mol*K) = -8.58
G298 (kcal/mol) = -78.23 |
|
|
! Library reaction: Unclassified
CH3O2(749)+C3H3(635)=CH2O2(77)+C#CC(199) 3.620000e+13 -0.000 0.000
|
| 802. |
+ .png) |
⇔ |
.png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -4.6 | +0.9 | +2.9 | +4.0 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -4.6 | +0.9 | +2.9 | +4.0 |
|---|
Chebyshev(coeffs=[[2.3,-0.003728,-0.002586,-0.001427],[8.076,0.0004093,0.0002893,0.0001646],[0.1687,0.001324,0.0009167,0.0005047],[0.0598,0.001356,0.000936,0.0005125],[0.02333,0.0005354,0.0003681,0.0002003],[0.01056,-8.628e-05,-5.975e-05,-3.289e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = -11.23
S298 (cal/mol*K) = -20.47
G298 (kcal/mol) = -5.13 |
|
|
! Library reaction: Unclassified
H(6)+CH2O2(77)(+M)=CH3O2(749)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ 2.300e+00 -3.728e-03 -2.586e-03 -1.427e-03 /
CHEB/ 8.076e+00 4.093e-04 2.893e-04 1.646e-04 /
CHEB/ 1.687e-01 1.324e-03 9.167e-04 5.047e-04 /
CHEB/ 5.980e-02 1.356e-03 9.360e-04 5.125e-04 /
CHEB/ 2.333e-02 5.354e-04 3.681e-04 2.003e-04 /
CHEB/ 1.056e-02 -8.628e-05 -5.975e-05 -3.289e-05 /
DUPLICATE
|
| 803. |
+ .png) |
⇔ |
.png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +2.6 | +4.1 | +4.5 | +4.7 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +2.7 | +4.6 | +5.2 | +5.4 |
|---|
Chebyshev(coeffs=[[8.637,0.6669,-0.08979,0.003728],[2.137,0.837,-0.03726,-0.01536],[-0.04997,0.2598,0.04016,-0.005812],[-0.04704,0.02729,0.02141,0.004164],[-0.008408,-0.009947,0.001774,0.002141],[-0.0008858,-0.002531,-0.001332,-0.0003043]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = -11.23
S298 (cal/mol*K) = -20.47
G298 (kcal/mol) = -5.13 |
|
|
! Library reaction: Unclassified
H(6)+CH2O2(77)(+M)=CH3O2(749)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ 8.637e+00 6.669e-01 -8.979e-02 3.728e-03 /
CHEB/ 2.137e+00 8.370e-01 -3.726e-02 -1.536e-02 /
CHEB/ -4.997e-02 2.598e-01 4.016e-02 -5.812e-03 /
CHEB/ -4.704e-02 2.729e-02 2.141e-02 4.164e-03 /
CHEB/ -8.408e-03 -9.947e-03 1.774e-03 2.141e-03 /
CHEB/ -8.858e-04 -2.531e-03 -1.332e-03 -3.043e-04 /
DUPLICATE
|
| 804. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.8 | +7.8 | +7.8 | +7.8 |
|---|
Arrhenius(A=(6.02e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -80.00
S298 (cal/mol*K) = -8.23
G298 (kcal/mol) = -77.55 |
|
|
! Library reaction: Unclassified
CH3O2(749)+C3H3(635)=CH2O2(77)+C3H4(718) 6.020000e+13 0.000 0.000
|
| 805. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.4 | +6.4 | +6.4 | +6.4 |
|---|
Arrhenius(A=(2.42e+12,'cm^3/(mol*s)'), n=-0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -99.37
S298 (cal/mol*K) = -7.22
G298 (kcal/mol) = -97.22 |
|
|
! Library reaction: Unclassified
CH2(T)(17)+CH3O2(749)=CH2O2(77)+CH3(18) 2.420000e+12 -0.000 0.000
|
| 806. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.4 | +7.4 | +7.4 | +7.4 |
|---|
Arrhenius(A=(2.28836e+13,'cm^3/(mol*s)'), n=-0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -37.93
S298 (cal/mol*K) = -1.22
G298 (kcal/mol) = -37.57 |
|
|
! Library reaction: Unclassified
O2(2)+CH3O2(749)=HO2(12)+CH2O2(77) 2.288360e+13 -0.000 0.000
|
| 807. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.4 | +7.4 | +7.4 | +7.4 |
|---|
Arrhenius(A=(2.42e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -76.29
S298 (cal/mol*K) = -5.65
G298 (kcal/mol) = -74.60 |
|
|
! Library reaction: Unclassified
HO2(12)+CH3O2(749)=H2O2(13)+CH2O2(77) 2.420000e+13 0.000 0.000
|
| 808. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.9 | +7.5 | +7.9 | +8.1 |
|---|
Arrhenius(A=(6.13216e+07,'cm^3/(mol*s)'), n=1.91, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -101.13
S298 (cal/mol*K) = -7.83
G298 (kcal/mol) = -98.80 |
|
|
! Library reaction: Unclassified
CHO2(121)+CH3O2(749)=CH2O2(77)+CH2O2(77) 6.132160e+07 1.910 0.000
|
| 809. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.0 | +7.0 | +7.0 | +7.0 |
|---|
Arrhenius(A=(9.64e+12,'cm^3/(mol*s)'), n=-0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -88.00
S298 (cal/mol*K) = -7.64
G298 (kcal/mol) = -85.72 |
|
|
! Library reaction: Unclassified
CHO2(125)+CH3O2(749)=CH2O2(77)+CH2O2(77) 9.640000e+12 -0.000 0.000
|
| 813. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.1 | +7.0 | +7.3 | +7.4 |
|---|
Arrhenius(A=(7.07106e+13,'cm^3/(mol*s)'), n=0, Ea=(3.933,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -82.87
S298 (cal/mol*K) = -5.30
G298 (kcal/mol) = -81.30 |
|
|
! Library reaction: Unclassified
OH(8)+C3H5(201)=H2O(3)+C#CC(199) 7.071060e+13 0.000 3.933
|
| 814. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.8 | +7.8 | +7.8 | +7.8 |
|---|
Arrhenius(A=(6.02e+13,'cm^3/(mol*s)'), n=-0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -74.71
S298 (cal/mol*K) = -6.69
G298 (kcal/mol) = -72.72 |
|
|
! Library reaction: Unclassified
CH2(T)(17)+C3H5(201)=CH3(18)+C#CC(199) 6.020000e+13 -0.000 0.000
|
| 815. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -0.5 | +3.3 | +4.6 | +5.2 |
|---|
Arrhenius(A=(2.05374e+12,'cm^3/(mol*s)'), n=0.224, Ea=(16.93,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -13.28
S298 (cal/mol*K) = -0.69
G298 (kcal/mol) = -13.07 |
|
|
! Library reaction: Unclassified
O2(2)+C3H5(201)=HO2(12)+C#CC(199) 2.053736e+12 0.224 16.930
|
| 817. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.7 | +5.8 | +5.8 | +5.8 |
|---|
Arrhenius(A=(6.66666e+11,'cm^3/(mol*s)'), n=0, Ea=(0.206,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -52.41
S298 (cal/mol*K) = -7.74
G298 (kcal/mol) = -50.11 |
|
|
! Library reaction: Unclassified
HCO(16)+C3H5(201)=CH2O(19)+C#CC(199) 6.666660e+11 0.000 0.206
|
| 818. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.8 | +5.8 | +5.8 | +5.8 |
|---|
Arrhenius(A=(6.66666e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -74.55
S298 (cal/mol*K) = -9.85
G298 (kcal/mol) = -71.62 |
|
|
! Library reaction: Unclassified
C2H3(28)+C3H5(201)=C2H4(29)+C#CC(199) 6.666660e+11 0.000 0.000
|
| 819. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.8 | +5.8 | +5.8 | +5.8 |
|---|
Arrhenius(A=(6.66666e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -64.86
S298 (cal/mol*K) = -9.71
G298 (kcal/mol) = -61.97 |
|
|
! Library reaction: Unclassified
C2H5(31)+C3H5(201)=C2H6(30)+C#CC(199) 6.666660e+11 0.000 0.000
|
| 820. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.8 | +5.8 | +5.8 | +5.8 |
|---|
Arrhenius(A=(6.66666e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -97.44
S298 (cal/mol*K) = -9.38
G298 (kcal/mol) = -94.65 |
|
|
! Library reaction: Unclassified
C2H(21)+C3H5(201)=C2H2(22)+C#CC(199) 6.666660e+11 0.000 0.000
|
| 821. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.8 | +5.8 | +5.8 | +5.8 |
|---|
Arrhenius(A=(6.66666e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -70.44
S298 (cal/mol*K) = -5.22
G298 (kcal/mol) = -68.88 |
|
|
! Library reaction: Unclassified
HCCO(20)+C3H5(201)=CH2CO(27)+C#CC(199) 6.666660e+11 0.000 0.000
|
| 822. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.4 | +6.3 | +6.1 | +6.0 |
|---|
Arrhenius(A=(1.35925e+18,'cm^3/(mol*s)'), n=-1.804, Ea=(1.932,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -56.13
S298 (cal/mol*K) = -8.06
G298 (kcal/mol) = -53.73 |
|
|
! Library reaction: Unclassified
C3H3(635)+C3H5(201)=C#CC(199)+C#CC(199) 1.359246e+18 -1.804 1.932
|
| 823. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.8 | +5.9 | +5.8 | +5.7 |
|---|
Arrhenius(A=(2.49026e+17,'cm^3/(mol*s)'), n=-1.636, Ea=(2.774,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -51.63
S298 (cal/mol*K) = -5.12
G298 (kcal/mol) = -50.10 |
|
|
! Library reaction: Unclassified
HO2(12)+C3H5(201)=H2O2(13)+C#CC(199) 2.490260e+17 -1.636 2.774
|
| 825. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.1 | +7.5 | +7.6 | +7.7 |
|---|
Arrhenius(A=(7.0699e+13,'cm^3/(mol*s)'), n=0, Ea=(1.696,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -66.92
S298 (cal/mol*K) = -0.95
G298 (kcal/mol) = -66.63 |
|
|
! Library reaction: Unclassified
O(7)+C3H5(201)=OH(8)+C#CC(199) 7.069900e+13 0.000 1.696
|
| 826. |
+ .png) |
⇔ |
.png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +6.2 | +6.6 | +6.2 | +5.8 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +6.2 | +7.0 | +6.9 | +6.6 |
|---|
Chebyshev(coeffs=[[11.74,0.6493,-0.09398,0.007971],[0.4808,0.8562,-0.04169,-0.01645],[-0.502,0.3246,0.044,-0.0104],[-0.2304,0.05555,0.03382,0.003036],[-0.06695,-0.02014,0.008249,0.004209],[-9.189e-05,-0.02192,-0.00258,0.001017]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = -35.89
S298 (cal/mol*K) = -21.00
G298 (kcal/mol) = -29.63 |
|
|
! Library reaction: Unclassified
H(6)+C#CC(199)(+M)=C3H5(201)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ 1.174e+01 6.493e-01 -9.398e-02 7.971e-03 /
CHEB/ 4.808e-01 8.562e-01 -4.169e-02 -1.645e-02 /
CHEB/ -5.020e-01 3.246e-01 4.400e-02 -1.040e-02 /
CHEB/ -2.304e-01 5.555e-02 3.382e-02 3.036e-03 /
CHEB/ -6.695e-02 -2.014e-02 8.249e-03 4.209e-03 /
CHEB/ -9.189e-05 -2.192e-02 -2.580e-03 1.017e-03 /
DUPLICATE
|
| 827. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.1 | +6.7 | +6.5 | +6.3 |
|---|
Arrhenius(A=(4.98052e+17,'cm^3/(mol*s)'), n=-1.636, Ea=(0.313,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -76.47
S298 (cal/mol*K) = -7.30
G298 (kcal/mol) = -74.30 |
|
|
! Library reaction: Unclassified
CHO2(121)+C3H5(201)=CH2O2(77)+C#CC(199) 4.980520e+17 -1.636 0.313
|
| 828. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.8 | +5.8 | +5.8 | +5.8 |
|---|
Arrhenius(A=(6.66666e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -63.34
S298 (cal/mol*K) = -7.12
G298 (kcal/mol) = -61.22 |
|
|
! Library reaction: Unclassified
CHO2(125)+C3H5(201)=CH2O2(77)+C#CC(199) 6.666660e+11 0.000 0.000
|
| 829. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.2 | +6.0 | +5.9 | +5.9 |
|---|
Arrhenius(A=(3.37749e+13,'cm^3/(mol*s)'), n=-0.5, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -68.30
S298 (cal/mol*K) = -7.96
G298 (kcal/mol) = -65.93 |
|
|
! Library reaction: Unclassified
CH3(18)+C3H5(201)=CH4(1)+C3H4(718) 3.377490e+13 -0.500 0.000
|
| 830. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.0 | +7.4 | +7.6 | +7.7 |
|---|
Arrhenius(A=(3.53358e+12,'cm^3/(mol*s)'), n=0.389, Ea=(1.383,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -82.09
S298 (cal/mol*K) = -4.95
G298 (kcal/mol) = -80.61 |
|
|
! Library reaction: Unclassified
OH(8)+C3H5(201)=H2O(3)+C3H4(718) 3.533580e+12 0.389 1.383
|
| 831. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +8.0 | +8.0 | +8.0 | +8.0 |
|---|
Arrhenius(A=(9.03e+13,'cm^3/(mol*s)'), n=-0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -73.92
S298 (cal/mol*K) = -6.34
G298 (kcal/mol) = -72.03 |
|
|
! Library reaction: Unclassified
CH2(T)(17)+C3H5(201)=CH3(18)+C3H4(718) 9.030000e+13 -0.000 0.000
|
| 832. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.1 | +7.1 | +7.1 | +7.1 |
|---|
Arrhenius(A=(1.3434e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -67.53
S298 (cal/mol*K) = -2.26
G298 (kcal/mol) = -66.86 |
|
|
! Library reaction: Unclassified
H(6)+C3H5(201)=H2(9)+C3H4(718) 1.343403e+13 0.000 0.000
|
| 833. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.9 | +5.9 | +6.0 | +6.0 |
|---|
Arrhenius(A=(9.99999e+11,'cm^3/(mol*s)'), n=0, Ea=(0.247,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -51.63
S298 (cal/mol*K) = -7.39
G298 (kcal/mol) = -49.42 |
|
|
! Library reaction: Unclassified
HCO(16)+C3H5(201)=CH2O(19)+C3H4(718) 9.999990e+11 0.000 0.247
|
| 834. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.0 | +6.0 | +6.0 | +6.0 |
|---|
Arrhenius(A=(9.99999e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -73.76
S298 (cal/mol*K) = -9.50
G298 (kcal/mol) = -70.93 |
|
|
! Library reaction: Unclassified
C2H3(28)+C3H5(201)=C2H4(29)+C3H4(718) 9.999990e+11 0.000 0.000
|
| 835. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.0 | +6.0 | +6.0 | +6.0 |
|---|
Arrhenius(A=(9.99999e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -96.65
S298 (cal/mol*K) = -9.03
G298 (kcal/mol) = -93.96 |
|
|
! Library reaction: Unclassified
C2H(21)+C3H5(201)=C2H2(22)+C3H4(718) 9.999990e+11 0.000 0.000
|
| 836. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.2 | +5.6 | +5.5 | +5.3 |
|---|
Arrhenius(A=(1.03996e+22,'cm^3/(mol*s)'), n=-3.046, Ea=(5.944,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -12.49
S298 (cal/mol*K) = -0.34
G298 (kcal/mol) = -12.39 |
|
|
! Library reaction: Unclassified
O2(2)+C3H5(201)=HO2(12)+C3H4(718) 1.039962e+22 -3.046 5.944
|
| 837. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.0 | +6.0 | +6.0 | +6.0 |
|---|
Arrhenius(A=(9.99999e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -64.08
S298 (cal/mol*K) = -9.36
G298 (kcal/mol) = -61.29 |
|
|
! Library reaction: Unclassified
C2H5(31)+C3H5(201)=C2H6(30)+C3H4(718) 9.999990e+11 0.000 0.000
|
| 838. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.7 | +5.7 | +5.7 | +5.7 |
|---|
Arrhenius(A=(5.19615e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -50.84
S298 (cal/mol*K) = -4.77
G298 (kcal/mol) = -49.42 |
|
|
! Library reaction: Unclassified
HO2(12)+C3H5(201)=H2O2(13)+C3H4(718) 5.196150e+11 0.000 0.000
|
| 839. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.8 | +6.7 | +6.5 | +6.4 |
|---|
Arrhenius(A=(3.39812e+18,'cm^3/(mol*s)'), n=-1.804, Ea=(2.037,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -55.34
S298 (cal/mol*K) = -7.71
G298 (kcal/mol) = -53.04 |
|
|
! Library reaction: Unclassified
C3H3(635)+C3H5(201)=C#CC(199)+C3H4(718) 3.398115e+18 -1.804 2.037
|
| 840. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.5 | +6.4 | +6.3 | +6.1 |
|---|
Arrhenius(A=(2.03887e+18,'cm^3/(mol*s)'), n=-1.804, Ea=(2.144,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -54.55
S298 (cal/mol*K) = -7.36
G298 (kcal/mol) = -52.36 |
|
|
! Library reaction: Unclassified
C3H3(635)+C3H5(201)=C3H4(718)+C3H4(718) 2.038869e+18 -1.804 2.144
|
| 841. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -1.3 | +1.7 | +2.8 | +3.3 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -1.5 | +1.7 | +2.7 | +3.3 |
|---|
Chebyshev(coeffs=[[4.976,-0.2429,-0.1311,-0.04226],[4.607,0.2687,0.1369,0.03631],[0.05619,-0.01549,0.0006354,0.008533],[0.005717,-0.01823,-0.01027,-0.003381],[0.01357,0.005038,0.00157,-0.000622],[0.009241,0.003782,0.002369,0.001023]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 12.49
S298 (cal/mol*K) = 0.34
G298 (kcal/mol) = 12.39 |
|
|
! Library reaction: Unclassified
HO2(12)+C3H4(718)(+M)=O2(2)+C3H5(201)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ 4.976e+00 -2.429e-01 -1.311e-01 -4.226e-02 /
CHEB/ 4.607e+00 2.687e-01 1.369e-01 3.631e-02 /
CHEB/ 5.619e-02 -1.549e-02 6.354e-04 8.533e-03 /
CHEB/ 5.717e-03 -1.823e-02 -1.027e-02 -3.381e-03 /
CHEB/ 1.357e-02 5.038e-03 1.570e-03 -6.220e-04 /
CHEB/ 9.241e-03 3.782e-03 2.369e-03 1.023e-03 /
|
| 842. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.0 | +6.0 | +6.0 | +6.0 |
|---|
Arrhenius(A=(9.99999e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -69.65
S298 (cal/mol*K) = -4.87
G298 (kcal/mol) = -68.20 |
|
|
! Library reaction: Unclassified
HCCO(20)+C3H5(201)=CH2CO(27)+C3H4(718) 9.999990e+11 0.000 0.000
|
| 844. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.7 | +7.7 | +7.7 | +7.7 |
|---|
Arrhenius(A=(5.19615e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -66.13
S298 (cal/mol*K) = -0.60
G298 (kcal/mol) = -65.95 |
|
|
! Library reaction: Unclassified
O(7)+C3H5(201)=OH(8)+C3H4(718) 5.196150e+13 0.000 0.000
|
| 845. |
+ .png) |
⇔ |
.png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +2.2 | +5.4 | +6.4 | +6.8 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +1.2 | +4.8 | +6.2 | +6.7 |
|---|
Chebyshev(coeffs=[[8.812,-1.336,-0.08039,0.004132],[3.978,0.9828,-0.05723,-0.01282],[0.2855,0.3989,0.05764,-0.0162],[-0.05162,0.03918,0.06284,0.002368],[-0.04909,-0.06094,0.01847,0.01083],[-0.0167,-0.04829,-0.008835,0.005776]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = -36.68
S298 (cal/mol*K) = -21.35
G298 (kcal/mol) = -30.32 |
|
|
! Library reaction: Unclassified
H(6)+C3H4(718)(+M)=C3H5(201)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ 8.812e+00 -1.336e+00 -8.039e-02 4.132e-03 /
CHEB/ 3.978e+00 9.828e-01 -5.723e-02 -1.282e-02 /
CHEB/ 2.855e-01 3.989e-01 5.764e-02 -1.620e-02 /
CHEB/ -5.162e-02 3.918e-02 6.284e-02 2.368e-03 /
CHEB/ -4.909e-02 -6.094e-02 1.847e-02 1.083e-02 /
CHEB/ -1.670e-02 -4.829e-02 -8.835e-03 5.776e-03 /
DUPLICATE
|
| 846. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.3 | +6.9 | +6.6 | +6.4 |
|---|
Arrhenius(A=(7.47078e+17,'cm^3/(mol*s)'), n=-1.636, Ea=(0.35,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -75.68
S298 (cal/mol*K) = -6.95
G298 (kcal/mol) = -73.61 |
|
|
! Library reaction: Unclassified
CHO2(121)+C3H5(201)=CH2O2(77)+C3H4(718) 7.470780e+17 -1.636 0.350
|
| 847. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.0 | +6.0 | +6.0 | +6.0 |
|---|
Arrhenius(A=(9.99999e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -62.55
S298 (cal/mol*K) = -6.77
G298 (kcal/mol) = -60.54 |
|
|
! Library reaction: Unclassified
CHO2(125)+C3H5(201)=CH2O2(77)+C3H4(718) 9.999990e+11 0.000 0.000
|
| 850. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -35.3 | -12.8 | -5.5 | -1.9 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -35.8 | -13.0 | -5.5 | -2.0 |
|---|
Chebyshev(coeffs=[[-26.57,-0.5435,-0.24,-0.04124],[32.88,0.4191,0.1427,-0.01171],[-0.01224,0.06449,0.04583,0.01769],[-0.1121,-0.02421,-0.002291,0.008479],[-0.07048,-0.02488,-0.01121,-0.0004771],[-0.03083,-0.007522,-0.005514,-0.002666]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 101.13
S298 (cal/mol*K) = 7.83
G298 (kcal/mol) = 98.80 |
|
|
! Library reaction: Unclassified
CH2O2(77)+CH2O2(77)(+M)=CHO2(121)+CH3O2(749)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -2.657e+01 -5.435e-01 -2.400e-01 -4.124e-02 /
CHEB/ 3.288e+01 4.191e-01 1.427e-01 -1.171e-02 /
CHEB/ -1.224e-02 6.449e-02 4.583e-02 1.769e-02 /
CHEB/ -1.121e-01 -2.421e-02 -2.291e-03 8.479e-03 /
CHEB/ -7.048e-02 -2.488e-02 -1.121e-02 -4.771e-04 /
CHEB/ -3.083e-02 -7.522e-03 -5.514e-03 -2.666e-03 /
|
| 851. |
.png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -33.5 | -11.2 | -4.0 | -0.4 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -32.5 | -10.2 | -3.0 | +0.6 |
|---|
Chebyshev(coeffs=[[-30.77,1.938,-0.04088,-0.02094],[32.83,0.06592,0.0432,0.02157],[-0.2536,-0.001826,-0.0005595,0.000324],[-0.08607,-0.00366,-0.00248,-0.001313],[0.005455,-0.001253,-0.0008984,-0.0005225],[0.02721,-4.449e-05,-5.6e-05,-5.387e-05]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 103.94
S298 (cal/mol*K) = 37.07
G298 (kcal/mol) = 92.90 |
|
|
! Library reaction: Unclassified
C3H5(201)(+M)=CH2(T)(17)+C2H3(28)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -3.077e+01 1.938e+00 -4.088e-02 -2.094e-02 /
CHEB/ 3.283e+01 6.592e-02 4.320e-02 2.157e-02 /
CHEB/ -2.536e-01 -1.826e-03 -5.595e-04 3.240e-04 /
CHEB/ -8.607e-02 -3.660e-03 -2.480e-03 -1.313e-03 /
CHEB/ 5.455e-03 -1.253e-03 -8.984e-04 -5.225e-04 /
CHEB/ 2.721e-02 -4.449e-05 -5.600e-05 -5.387e-05 /
|
| 852. |
.png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -39.1 | -15.1 | -7.3 | -3.5 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -38.1 | -14.1 | -6.3 | -2.5 |
|---|
Chebyshev(coeffs=[[-36.19,1.996,-0.002506,-0.00135],[35.37,0.003011,0.002037,0.001077],[-0.311,0.0003266,0.0002385,0.0001424],[-0.1005,-0.0002087,-0.0001418,-7.557e-05],[-0.005854,-0.0001767,-0.0001231,-6.84e-05],[0.01812,-6.534e-05,-4.604e-05,-2.608e-05]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 112.93
S298 (cal/mol*K) = 35.63
G298 (kcal/mol) = 102.31 |
|
|
! Library reaction: Unclassified
C3H5(201)(+M)=CH2(S)(24)+C2H3(28)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -3.619e+01 1.996e+00 -2.506e-03 -1.350e-03 /
CHEB/ 3.537e+01 3.011e-03 2.037e-03 1.077e-03 /
CHEB/ -3.110e-01 3.266e-04 2.385e-04 1.424e-04 /
CHEB/ -1.005e-01 -2.087e-04 -1.418e-04 -7.557e-05 /
CHEB/ -5.854e-03 -1.767e-04 -1.231e-04 -6.840e-05 /
CHEB/ 1.812e-02 -6.534e-05 -4.604e-05 -2.608e-05 /
|
| 853. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +6.7 | +6.8 | +6.4 | +5.8 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +6.7 | +6.8 | +6.3 | +5.8 |
|---|
Chebyshev(coeffs=[[12.46,-0.03649,-0.02314,-0.01086],[-0.2664,-0.05695,-0.03572,-0.01639],[-0.427,-0.02338,-0.01385,-0.005584],[-0.2775,0.004517,0.003823,0.002697],[-0.1207,0.0158,0.01035,0.005166],[-0.02418,0.01397,0.008482,0.003613]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = -104.13
S298 (cal/mol*K) = -9.94
G298 (kcal/mol) = -101.17 |
|
|
! Library reaction: Unclassified
O(7)+CO2(213)(+M)=O(7)+CO2(15)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ 1.246e+01 -3.649e-02 -2.314e-02 -1.086e-02 /
CHEB/ -2.664e-01 -5.695e-02 -3.572e-02 -1.639e-02 /
CHEB/ -4.270e-01 -2.338e-02 -1.385e-02 -5.584e-03 /
CHEB/ -2.775e-01 4.517e-03 3.823e-03 2.697e-03 /
CHEB/ -1.207e-01 1.580e-02 1.035e-02 5.166e-03 /
CHEB/ -2.418e-02 1.397e-02 8.482e-03 3.613e-03 /
|
| 854. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -10.6 | -4.1 | -1.9 | -0.8 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -10.9 | -4.3 | -2.0 | -0.9 |
|---|
Chebyshev(coeffs=[[-3.981,-0.5225,-0.2257,-0.04172],[9.7,0.4347,0.1321,-0.01888],[0.003876,-0.02838,0.02166,0.02338],[0.01347,0.008852,0.003149,0.004172],[0.01488,0.02496,0.01133,0.001901],[0.003431,0.008868,0.006372,0.002906]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 22.91
S298 (cal/mol*K) = 1.32
G298 (kcal/mol) = 22.52 |
|
|
! Library reaction: Unclassified
CO2(15)+CHO2(125)(+M)=CO(14)+CHO3(309)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -3.981e+00 -5.225e-01 -2.257e-01 -4.172e-02 /
CHEB/ 9.700e+00 4.347e-01 1.321e-01 -1.888e-02 /
CHEB/ 3.876e-03 -2.838e-02 2.166e-02 2.338e-02 /
CHEB/ 1.347e-02 8.852e-03 3.149e-03 4.172e-03 /
CHEB/ 1.488e-02 2.496e-02 1.133e-02 1.901e-03 /
CHEB/ 3.431e-03 8.868e-03 6.372e-03 2.906e-03 /
|
| 855. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -36.2 | -13.3 | -5.7 | -2.0 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -36.2 | -13.4 | -5.8 | -2.0 |
|---|
Chebyshev(coeffs=[[-27.23,-0.1862,-0.1153,-0.05148],[33.48,0.1058,0.05861,0.01959],[-0.01888,-0.02609,-0.01207,-0.001587],[-0.005969,0.01617,0.008758,0.002772],[-0.001909,0.01914,0.01187,0.005255],[-0.00332,0.00833,0.005362,0.002586]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 104.13
S298 (cal/mol*K) = 9.94
G298 (kcal/mol) = 101.17 |
|
|
! Library reaction: Unclassified
CO2(15)+CHO2(125)(+M)=CO2(213)+CHO2(125)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -2.723e+01 -1.862e-01 -1.153e-01 -5.148e-02 /
CHEB/ 3.348e+01 1.058e-01 5.861e-02 1.959e-02 /
CHEB/ -1.888e-02 -2.609e-02 -1.207e-02 -1.587e-03 /
CHEB/ -5.969e-03 1.617e-02 8.758e-03 2.772e-03 /
CHEB/ -1.909e-03 1.914e-02 1.187e-02 5.255e-03 /
CHEB/ -3.320e-03 8.330e-03 5.362e-03 2.586e-03 /
|
| 856. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -46.1 | -17.7 | -8.3 | -3.7 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -46.1 | -17.8 | -8.4 | -3.7 |
|---|
Chebyshev(coeffs=[[-36.35,-0.1669,-0.1048,-0.04813],[41.44,0.09338,0.05328,0.0194],[0.02573,-0.02119,-0.01012,-0.001671],[-0.02414,0.01613,0.009157,0.003318],[-0.01302,0.01824,0.01145,0.005226],[-0.007865,0.007886,0.005115,0.002503]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 128.18
S298 (cal/mol*K) = 7.88
G298 (kcal/mol) = 125.84 |
|
|
! Library reaction: Unclassified
CO2(15)+CHO2(125)(+M)=OH(8)+C2O3(290)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -3.635e+01 -1.669e-01 -1.048e-01 -4.813e-02 /
CHEB/ 4.144e+01 9.338e-02 5.328e-02 1.940e-02 /
CHEB/ 2.573e-02 -2.119e-02 -1.012e-02 -1.671e-03 /
CHEB/ -2.414e-02 1.613e-02 9.157e-03 3.318e-03 /
CHEB/ -1.302e-02 1.824e-02 1.145e-02 5.226e-03 /
CHEB/ -7.865e-03 7.886e-03 5.115e-03 2.503e-03 /
|
| 857. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -4.0 | +0.5 | +2.2 | +3.2 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -4.0 | +0.5 | +2.2 | +3.2 |
|---|
Chebyshev(coeffs=[[2.798,-0.02534,-0.01721,-0.009161],[6.56,0.03327,0.02248,0.01186],[0.2768,-0.00771,-0.005046,-0.002511],[0.09687,-0.0004011,-0.0003592,-0.0002714],[0.03793,-6.422e-05,-3.721e-05,-1.415e-05],[0.01562,4.327e-05,2.942e-05,1.575e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = -37.44
S298 (cal/mol*K) = -1.05
G298 (kcal/mol) = -37.13 |
|
|
! Library reaction: Unclassified
OH(8)+CHO2(121)(+M)=H2O2(13)+CO(14)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ 2.798e+00 -2.534e-02 -1.721e-02 -9.161e-03 /
CHEB/ 6.560e+00 3.327e-02 2.248e-02 1.186e-02 /
CHEB/ 2.768e-01 -7.710e-03 -5.046e-03 -2.511e-03 /
CHEB/ 9.687e-02 -4.011e-04 -3.592e-04 -2.714e-04 /
CHEB/ 3.793e-02 -6.422e-05 -3.721e-05 -1.415e-05 /
CHEB/ 1.562e-02 4.327e-05 2.942e-05 1.575e-05 /
|
| 858. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -7.7 | -0.4 | +2.0 | +3.2 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -7.7 | -0.4 | +2.0 | +3.2 |
|---|
Chebyshev(coeffs=[[-0.7805,-0.006649,-0.004603,-0.002533],[10.77,0.008043,0.005561,0.003053],[-0.09691,-0.001377,-0.0009424,-0.0005087],[-0.01817,-5.345e-05,-4.076e-05,-2.588e-05],[-0.002014,-9.919e-05,-6.846e-05,-3.748e-05],[0.0006533,-1.493e-05,-1.06e-05,-6.073e-06]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 34.39
S298 (cal/mol*K) = 4.05
G298 (kcal/mol) = 33.18 |
|
|
! Library reaction: Unclassified
OH(8)+CHO2(121)(+M)=HO2(12)+HCO(16)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -7.805e-01 -6.649e-03 -4.603e-03 -2.533e-03 /
CHEB/ 1.077e+01 8.043e-03 5.561e-03 3.053e-03 /
CHEB/ -9.691e-02 -1.377e-03 -9.424e-04 -5.087e-04 /
CHEB/ -1.817e-02 -5.345e-05 -4.076e-05 -2.588e-05 /
CHEB/ -2.014e-03 -9.919e-05 -6.846e-05 -3.748e-05 /
CHEB/ 6.533e-04 -1.493e-05 -1.060e-05 -6.073e-06 /
|
| 859. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -7.3 | -0.6 | +1.6 | +2.7 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -7.8 | -0.8 | +1.6 | +2.7 |
|---|
Chebyshev(coeffs=[[-0.584,-0.5811,-0.2403,-0.0296],[9.843,0.4575,0.1585,-0.006263],[0.1088,0.1495,0.07452,0.0168],[-0.03673,0.001577,0.01521,0.01416],[-0.04101,-0.02853,-0.008454,0.003329],[-0.01872,-0.01876,-0.01091,-0.003109]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 27.57
S298 (cal/mol*K) = -2.80
G298 (kcal/mol) = 28.40 |
|
|
! Library reaction: Unclassified
CH3(18)+C3H3(635)(+M)=CH2(S)(24)+C#CC(199)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -5.840e-01 -5.811e-01 -2.403e-01 -2.960e-02 /
CHEB/ 9.843e+00 4.575e-01 1.585e-01 -6.263e-03 /
CHEB/ 1.088e-01 1.495e-01 7.452e-02 1.680e-02 /
CHEB/ -3.673e-02 1.577e-03 1.521e-02 1.416e-02 /
CHEB/ -4.101e-02 -2.853e-02 -8.454e-03 3.329e-03 /
CHEB/ -1.872e-02 -1.876e-02 -1.091e-02 -3.109e-03 /
|
| 860. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -12.5 | -2.6 | +0.5 | +2.0 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -12.8 | -2.7 | +0.5 | +2.0 |
|---|
Chebyshev(coeffs=[[-5.502,-0.338,-0.1772,-0.05218],[14.62,0.2861,0.1382,0.02919],[-0.08618,0.07798,0.04728,0.01961],[-0.06055,-0.009678,0.0005314,0.005734],[-0.03459,-0.01947,-0.009756,-0.002144],[-0.01482,-0.008999,-0.00647,-0.003527]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 45.11
S298 (cal/mol*K) = 2.05
G298 (kcal/mol) = 44.50 |
|
|
! Library reaction: Unclassified
CH3(18)+C3H3(635)(+M)=C2H(21)+C2H5(31)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -5.502e+00 -3.380e-01 -1.772e-01 -5.218e-02 /
CHEB/ 1.462e+01 2.861e-01 1.382e-01 2.919e-02 /
CHEB/ -8.618e-02 7.798e-02 4.728e-02 1.961e-02 /
CHEB/ -6.055e-02 -9.678e-03 5.314e-04 5.734e-03 /
CHEB/ -3.459e-02 -1.947e-02 -9.756e-03 -2.144e-03 /
CHEB/ -1.482e-02 -8.999e-03 -6.470e-03 -3.527e-03 /
|
| 861. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -14.1 | -3.2 | +0.6 | +2.6 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -14.1 | -3.2 | +0.6 | +2.6 |
|---|
Chebyshev(coeffs=[[-6.436,-0.006044,-0.004195,-0.002318],[15.91,0.001956,0.001354,0.0007446],[0.2095,-0.0007251,-0.0005008,-0.0002744],[0.0512,0.001277,0.000884,0.0004864],[0.01196,0.0009904,0.0006867,0.0003788],[0.0005509,0.0003245,0.000225,0.0001241]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 45.00
S298 (cal/mol*K) = 7.19
G298 (kcal/mol) = 42.85 |
|
|
! Library reaction: Unclassified
CO(14)+C3H5(202)(+M)=CH2CO(27)+C2H3(28)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -6.436e+00 -6.044e-03 -4.195e-03 -2.318e-03 /
CHEB/ 1.591e+01 1.956e-03 1.354e-03 7.446e-04 /
CHEB/ 2.095e-01 -7.251e-04 -5.008e-04 -2.744e-04 /
CHEB/ 5.120e-02 1.277e-03 8.840e-04 4.864e-04 /
CHEB/ 1.196e-02 9.904e-04 6.867e-04 3.788e-04 /
CHEB/ 5.509e-04 3.245e-04 2.250e-04 1.241e-04 /
|
| 862. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -33.3 | -12.0 | -5.0 | -1.6 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -33.3 | -12.0 | -5.0 | -1.6 |
|---|
Chebyshev(coeffs=[[-24.5,-0.004603,-0.003197,-0.001769],[31.12,0.0009637,0.0006683,0.0003687],[-0.09974,-0.000419,-0.00029,-0.0001595],[-0.05977,0.001144,0.0007928,0.0004372],[-0.03406,0.0009309,0.0006457,0.0003565],[-0.0192,0.0003363,0.0002333,0.0001288]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 97.86
S298 (cal/mol*K) = 11.62
G298 (kcal/mol) = 94.39 |
|
|
! Library reaction: Unclassified
CO(14)+C3H5(202)(+M)=C2H2O(128)+C2H3(28)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -2.450e+01 -4.603e-03 -3.197e-03 -1.769e-03 /
CHEB/ 3.112e+01 9.637e-04 6.683e-04 3.687e-04 /
CHEB/ -9.974e-02 -4.190e-04 -2.900e-04 -1.595e-04 /
CHEB/ -5.977e-02 1.144e-03 7.928e-04 4.372e-04 /
CHEB/ -3.406e-02 9.309e-04 6.457e-04 3.565e-04 /
CHEB/ -1.920e-02 3.363e-04 2.333e-04 1.288e-04 /
|
| 863. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -36.2 | -13.4 | -5.8 | -2.1 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -36.2 | -13.4 | -5.8 | -2.1 |
|---|
Chebyshev(coeffs=[[-27.19,-0.004041,-0.002806,-0.001551],[33.42,0.003186,0.002207,0.001217],[0.0009872,-0.001777,-0.00123,-0.0006772],[-0.01355,0.000381,0.0002626,0.0001434],[-0.01228,0.000172,0.0001202,6.709e-05],[-0.007865,0.0001653,0.0001149,6.367e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 104.13
S298 (cal/mol*K) = 9.94
G298 (kcal/mol) = 101.17 |
|
|
! Library reaction: Unclassified
CO2(15)+CH3(18)(+M)=CO2(213)+CH3(18)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -2.719e+01 -4.041e-03 -2.806e-03 -1.551e-03 /
CHEB/ 3.342e+01 3.186e-03 2.207e-03 1.217e-03 /
CHEB/ 9.872e-04 -1.777e-03 -1.230e-03 -6.772e-04 /
CHEB/ -1.355e-02 3.810e-04 2.626e-04 1.434e-04 /
CHEB/ -1.228e-02 1.720e-04 1.202e-04 6.709e-05 /
CHEB/ -7.865e-03 1.653e-04 1.149e-04 6.367e-05 /
DUPLICATE
|
| 864. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -36.3 | -13.4 | -5.8 | -2.0 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -36.3 | -13.4 | -5.8 | -2.0 |
|---|
Chebyshev(coeffs=[[-27.28,-0.002355,-0.001637,-0.000907],[33.59,0.0003071,0.0002138,0.0001187],[-0.05899,0.0008483,0.0005893,0.0003262],[-0.03437,0.0007444,0.000517,0.000286],[-0.008145,0.0003058,0.0002124,0.0001175],[9.071e-05,-7.33e-05,-5.075e-05,-2.793e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 104.09
S298 (cal/mol*K) = 13.54
G298 (kcal/mol) = 100.06 |
|
|
! Library reaction: Unclassified
H(6)+CH2O3(747)(+M)=O(7)+CH3O2(749)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -2.728e+01 -2.355e-03 -1.637e-03 -9.070e-04 /
CHEB/ 3.359e+01 3.071e-04 2.138e-04 1.187e-04 /
CHEB/ -5.899e-02 8.483e-04 5.893e-04 3.262e-04 /
CHEB/ -3.437e-02 7.444e-04 5.170e-04 2.860e-04 /
CHEB/ -8.145e-03 3.058e-04 2.124e-04 1.175e-04 /
CHEB/ 9.071e-05 -7.330e-05 -5.075e-05 -2.793e-05 /
|
| 865. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -3.1 | +1.3 | +2.3 | +2.5 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -3.5 | +1.1 | +2.2 | +2.5 |
|---|
Chebyshev(coeffs=[[2.71,-0.4089,-0.1988,-0.04777],[6.776,0.2726,0.1212,0.01795],[-0.6522,0.105,0.05249,0.01404],[-0.2061,0.03518,0.01975,0.007452],[-0.07465,0.001593,0.003286,0.003098],[-0.03431,-0.01173,-0.004074,0.0004609]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 12.52
S298 (cal/mol*K) = 12.06
G298 (kcal/mol) = 8.92 |
|
|
! Library reaction: Unclassified
H(6)+CH2O3(747)(+M)=OH(8)+CH2O2(77)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ 2.710e+00 -4.089e-01 -1.988e-01 -4.777e-02 /
CHEB/ 6.776e+00 2.726e-01 1.212e-01 1.795e-02 /
CHEB/ -6.522e-01 1.050e-01 5.249e-02 1.404e-02 /
CHEB/ -2.061e-01 3.518e-02 1.975e-02 7.452e-03 /
CHEB/ -7.465e-02 1.593e-03 3.286e-03 3.098e-03 /
CHEB/ -3.431e-02 -1.173e-02 -4.074e-03 4.609e-04 /
|
| 866. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.1 | +7.7 | +8.0 | +8.3 |
|---|
Arrhenius(A=(9.19824e+07,'cm^3/(mol*s)'), n=1.91, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -74.12
S298 (cal/mol*K) = -7.09
G298 (kcal/mol) = -72.00 |
|
|
! Library reaction: Unclassified
CHO3(309)+C2H5(31)=CH2O3(747)+C2H4(29) 9.198240e+07 1.910 0.000
|
| 867. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.0 | +5.6 | +5.7 | +5.6 |
|---|
Arrhenius(A=(1.35925e+18,'cm^3/(mol*s)'), n=-1.804, Ea=(5.074,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -38.55
S298 (cal/mol*K) = -7.27
G298 (kcal/mol) = -36.38 |
|
|
! Library reaction: Unclassified
C2H2O(128)+C3H3(635)=HCCO(20)+C#CC(199) 1.359246e+18 -1.804 5.074
|
| 868. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.8 | +6.0 | +6.1 | +6.1 |
|---|
Arrhenius(A=(2.55852e+10,'cm^3/(mol*s)'), n=0.526, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -36.29
S298 (cal/mol*K) = -5.50
G298 (kcal/mol) = -34.65 |
|
|
! Library reaction: Unclassified
C2H2O(171)+C3H3(635)=HCCO(20)+C#CC(199) 2.558520e+10 0.526 0.000
|
| 869. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -28.6 | -10.6 | -4.8 | -1.9 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -28.6 | -10.6 | -4.8 | -1.9 |
|---|
Chebyshev(coeffs=[[-20.36,-0.006588,-0.004562,-0.002511],[26.39,0.007689,0.005317,0.002921],[-0.1532,-0.001102,-0.0007543,-0.0004072],[-0.05491,-0.0005032,-0.000351,-0.0001957],[-0.02231,-0.0001069,-7.485e-05,-4.195e-05],[-0.009874,5.865e-05,4.065e-05,2.24e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 83.69
S298 (cal/mol*K) = 5.25
G298 (kcal/mol) = 82.13 |
|
|
! Library reaction: Unclassified
CH3(18)+C#CC(199)(+M)=CH2(S)(24)+C3H5(201)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -2.036e+01 -6.588e-03 -4.562e-03 -2.511e-03 /
CHEB/ 2.639e+01 7.689e-03 5.317e-03 2.921e-03 /
CHEB/ -1.532e-01 -1.102e-03 -7.543e-04 -4.072e-04 /
CHEB/ -5.491e-02 -5.032e-04 -3.510e-04 -1.957e-04 /
CHEB/ -2.231e-02 -1.069e-04 -7.485e-05 -4.195e-05 /
CHEB/ -9.874e-03 5.865e-05 4.065e-05 2.240e-05 /
|
| 870. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -93.1 | -42.1 | -24.8 | -16.1 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -93.1 | -42.1 | -24.8 | -16.1 |
|---|
Chebyshev(coeffs=[[-79.93,-0.004677,-0.003248,-0.001797],[74.54,-0.0002316,-0.00016,-8.773e-05],[0.461,0.001032,0.0007157,0.0003948],[0.09514,0.0006602,0.0004576,0.0002522],[0.01583,0.0002528,0.0001753,9.675e-05],[0.0002868,4.319e-05,3.009e-05,1.673e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 227.13
S298 (cal/mol*K) = 2.12
G298 (kcal/mol) = 226.50 |
|
|
! Library reaction: Unclassified
CO2(15)+CO2(15)(+M)=O(7)+C2O3(295)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -7.993e+01 -4.677e-03 -3.248e-03 -1.797e-03 /
CHEB/ 7.454e+01 -2.316e-04 -1.600e-04 -8.773e-05 /
CHEB/ 4.610e-01 1.032e-03 7.157e-04 3.948e-04 /
CHEB/ 9.514e-02 6.602e-04 4.576e-04 2.522e-04 /
CHEB/ 1.583e-02 2.528e-04 1.753e-04 9.675e-05 /
CHEB/ 2.868e-04 4.319e-05 3.009e-05 1.673e-05 /
|
| 871. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -70.8 | -30.9 | -17.4 | -10.6 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -70.8 | -30.9 | -17.4 | -10.6 |
|---|
Chebyshev(coeffs=[[-59.23,-0.007322,-0.005079,-0.002803],[58.39,0.002572,0.00178,0.0009791],[0.3128,0.001338,0.0009269,0.0005104],[0.0772,0.0004195,0.0002912,0.000161],[0.01668,0.0001068,7.45e-05,4.148e-05],[0.0007401,2.121e-05,1.492e-05,8.423e-06]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 178.68
S298 (cal/mol*K) = 1.26
G298 (kcal/mol) = 178.31 |
|
|
! Library reaction: Unclassified
CO2(15)+CH2CO(27)(+M)=CH2(T)(17)+C2O3(295)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -5.923e+01 -7.322e-03 -5.079e-03 -2.803e-03 /
CHEB/ 5.839e+01 2.572e-03 1.780e-03 9.791e-04 /
CHEB/ 3.128e-01 1.338e-03 9.269e-04 5.104e-04 /
CHEB/ 7.720e-02 4.195e-04 2.912e-04 1.610e-04 /
CHEB/ 1.668e-02 1.068e-04 7.450e-05 4.148e-05 /
CHEB/ 7.401e-04 2.121e-05 1.492e-05 8.423e-06 /
|
| 872. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -39.8 | -17.5 | -10.2 | -6.6 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -39.8 | -17.5 | -10.2 | -6.6 |
|---|
Chebyshev(coeffs=[[-30.85,-0.004978,-0.00345,-0.001902],[32.55,0.005975,0.004136,0.002275],[-0.09739,-0.001822,-0.001256,-0.0006861],[-0.09201,0.0004005,0.0002743,0.0001482],[-0.04298,0.0002089,0.000146,8.161e-05],[-0.01563,8.783e-05,6.094e-05,3.366e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 101.21
S298 (cal/mol*K) = -14.13
G298 (kcal/mol) = 105.42 |
|
|
! Library reaction: Unclassified
CO(14)+CHO2(125)(+M)=H(6)+C2O3(295)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -3.085e+01 -4.978e-03 -3.450e-03 -1.902e-03 /
CHEB/ 3.255e+01 5.975e-03 4.136e-03 2.275e-03 /
CHEB/ -9.739e-02 -1.822e-03 -1.256e-03 -6.861e-04 /
CHEB/ -9.201e-02 4.005e-04 2.743e-04 1.482e-04 /
CHEB/ -4.298e-02 2.089e-04 1.460e-04 8.161e-05 /
CHEB/ -1.563e-02 8.783e-05 6.094e-05 3.366e-05 /
|
| 873. |
.png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +7.0 | +9.2 | +9.5 | +9.5 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +7.2 | +9.9 | +10.3 | +10.4 |
|---|
Chebyshev(coeffs=[[6.851,0.9162,-0.1388,0.006719],[3.184,0.8274,-0.0009041,-0.04048],[-0.3841,0.1982,0.05968,-0.002389],[-0.2127,-0.01941,0.02397,0.009522],[-0.03022,-0.03711,-0.003032,0.003512],[0.02217,-0.01201,-0.005867,-0.0009312]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 4.31
S298 (cal/mol*K) = 42.42
G298 (kcal/mol) = -8.33 |
|
|
! Library reaction: Unclassified
C2O3(295)(+M)=CO(14)+CO2(213)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ 6.851e+00 9.162e-01 -1.388e-01 6.719e-03 /
CHEB/ 3.184e+00 8.274e-01 -9.041e-04 -4.048e-02 /
CHEB/ -3.841e-01 1.982e-01 5.968e-02 -2.389e-03 /
CHEB/ -2.127e-01 -1.941e-02 2.397e-02 9.522e-03 /
CHEB/ -3.022e-02 -3.711e-02 -3.032e-03 3.512e-03 /
CHEB/ 2.217e-02 -1.201e-02 -5.867e-03 -9.312e-04 /
|
| 874. |
.png) |
⇔ |
.png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +9.8 | +9.6 | +9.1 | +8.6 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +10.8 | +10.7 | +10.3 | +10.0 |
|---|
Chebyshev(coeffs=[[9.409,2.193,0.003295,-0.008265],[-0.3556,0.3399,0.0095,-0.01454],[-0.4797,0.2308,0.01382,-0.009553],[-0.2402,0.1201,0.01308,-0.004131],[-0.06605,0.04765,0.007322,-0.0007013],[-0.006713,0.01516,0.00143,0.0002289]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = -17.04
S298 (cal/mol*K) = 9.85
G298 (kcal/mol) = -19.97 |
|
|
! Library reaction: Unclassified
C2O3(295)(+M)=C2O3(1082)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ 9.409e+00 2.193e+00 3.295e-03 -8.265e-03 /
CHEB/ -3.556e-01 3.399e-01 9.500e-03 -1.454e-02 /
CHEB/ -4.797e-01 2.308e-01 1.382e-02 -9.553e-03 /
CHEB/ -2.402e-01 1.201e-01 1.308e-02 -4.131e-03 /
CHEB/ -6.605e-02 4.765e-02 7.322e-03 -7.013e-04 /
CHEB/ -6.713e-03 1.516e-02 1.430e-03 2.289e-04 /
|
| 875. |
.png) |
⇔ |
.png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +6.3 | +7.1 | +6.6 | +6.1 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +7.3 | +8.4 | +8.2 | +7.9 |
|---|
Chebyshev(coeffs=[[6.034,2.427,-0.01836,-0.01457],[0.6898,0.6876,-0.01544,-0.02401],[-0.5095,0.3604,0.01027,-0.01035],[-0.3753,0.1195,0.008231,0.001567],[-0.116,0.0225,-0.004703,0.004506],[-0.005951,0.003122,-0.008852,0.002113]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 2.47
S298 (cal/mol*K) = 9.36
G298 (kcal/mol) = -0.32 |
|
|
! Library reaction: Unclassified
C2O3(295)(+M)=C2O3(290)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ 6.034e+00 2.427e+00 -1.836e-02 -1.457e-02 /
CHEB/ 6.898e-01 6.876e-01 -1.544e-02 -2.401e-02 /
CHEB/ -5.095e-01 3.604e-01 1.027e-02 -1.035e-02 /
CHEB/ -3.753e-01 1.195e-01 8.231e-03 1.567e-03 /
CHEB/ -1.160e-01 2.250e-02 -4.703e-03 4.506e-03 /
CHEB/ -5.951e-03 3.122e-03 -8.852e-03 2.113e-03 /
|
| 876. |
+ .png) |
⇔ |
+ (24).png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -46.8 | -20.0 | -10.9 | -6.2 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -46.9 | -20.0 | -10.9 | -6.2 |
|---|
Chebyshev(coeffs=[[-37.05,-0.01216,-0.008402,-0.004608],[39.25,0.009726,0.006695,0.003649],[0.2795,-0.0001492,-8.221e-05,-2.595e-05],[0.07873,0.001816,0.001251,0.0006818],[0.02248,0.0003872,0.0002705,0.0001512],[0.005748,-0.0004238,-0.0002924,-0.0001601]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 118.19
S298 (cal/mol*K) = 7.90
G298 (kcal/mol) = 115.84 |
|
|
! Library reaction: Unclassified
CO2(15)+CH3(18)(+M)=CHO2(125)+CH2(S)(24)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -3.705e+01 -1.216e-02 -8.402e-03 -4.608e-03 /
CHEB/ 3.925e+01 9.726e-03 6.695e-03 3.649e-03 /
CHEB/ 2.795e-01 -1.492e-04 -8.221e-05 -2.595e-05 /
CHEB/ 7.873e-02 1.816e-03 1.251e-03 6.818e-04 /
CHEB/ 2.248e-02 3.872e-04 2.705e-04 1.512e-04 /
CHEB/ 5.748e-03 -4.238e-04 -2.924e-04 -1.601e-04 /
|
| 877. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -36.0 | -13.1 | -5.5 | -1.8 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -36.0 | -13.1 | -5.5 | -1.8 |
|---|
Chebyshev(coeffs=[[-26.93,-0.01567,-0.0108,-0.0059],[33.44,0.01331,0.009129,0.004944],[-0.005119,-0.001028,-0.0006674,-0.0003269],[-0.01406,0.002294,0.001571,0.0008486],[-0.01258,0.0004336,0.0003052,0.0001725],[-0.008202,-0.0004914,-0.0003389,-0.0001853]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 104.13
S298 (cal/mol*K) = 9.94
G298 (kcal/mol) = 101.17 |
|
|
! Library reaction: Unclassified
CO2(15)+CH3(18)(+M)=CO2(213)+CH3(18)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -2.693e+01 -1.567e-02 -1.080e-02 -5.900e-03 /
CHEB/ 3.344e+01 1.331e-02 9.129e-03 4.944e-03 /
CHEB/ -5.119e-03 -1.028e-03 -6.674e-04 -3.269e-04 /
CHEB/ -1.406e-02 2.294e-03 1.571e-03 8.486e-04 /
CHEB/ -1.258e-02 4.336e-04 3.052e-04 1.725e-04 /
CHEB/ -8.202e-03 -4.914e-04 -3.389e-04 -1.853e-04 /
DUPLICATE
|
| 878. |
.png) |
⇔ |
.png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +0.8 | +5.7 | +7.4 | +8.2 |
|---|
Arrhenius(A=(4.72906e+10,'s^-1'), n=0, Ea=(22.631,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -66.23
S298 (cal/mol*K) = -0.84
G298 (kcal/mol) = -65.98 |
|
|
! Library reaction: Unclassified
CHO3(520)=CHO3(309) 4.729062e+10 0.000 22.631
|
| 879. |
+ .png) |
⇔ |
.png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.6 | +7.6 | +7.6 | +7.6 |
|---|
Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -40.88
S298 (cal/mol*K) = -38.78
G298 (kcal/mol) = -29.32 |
|
|
! Library reaction: Unclassified
OH(8)+CO2(213)=CHO3(520) 4.000000e+13 0.000 0.000
|
| 880. |
+ .png) |
⇔ |
.png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -2.8 | -0.6 | +0.1 | +0.5 |
|---|
Arrhenius(A=(3.41e+07,'cm^3/(mol*s)'), n=0, Ea=(9.886,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 1.44
S298 (cal/mol*K) = -35.74
G298 (kcal/mol) = 12.09 |
|
|
! Library reaction: Unclassified
HO2(12)+CO(14)=CHO3(520) 3.410000e+07 0.000 9.886
|
| 881. |
+ .png) |
⇔ |
.png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -21.9 | -8.3 | -3.8 | -1.6 |
|---|
Arrhenius(A=(4.3615e+14,'cm^3/(mol*s)'), n=-0.99, Ea=(63.794,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 63.25
S298 (cal/mol*K) = -28.83
G298 (kcal/mol) = 71.84 |
|
|
! Library reaction: Unclassified
OH(8)+CO2(15)=CHO3(520) 4.361500e+14 -0.990 63.794
|
| 882. |
.png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -1.5 | +4.6 | +6.1 | +6.7 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -1.0 | +4.9 | +6.4 | +6.8 |
|---|
Chebyshev(coeffs=[[-1.387,1.031,-0.2367,-0.005405],[8.991,-0.3999,0.009477,0.02633],[-0.6264,-0.06977,0.006959,0.005882],[-0.2053,-0.03947,0.002193,0.007169],[-0.06464,-0.02739,0.006177,0.004417],[-0.02021,-0.01345,0.006314,0.001695]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 3.41
S298 (cal/mol*K) = 28.30
G298 (kcal/mol) = -5.02 |
|
|
! Library reaction: Unclassified
CO3(1196)(+M)=O(7)+CO2(15)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -1.387e+00 1.031e+00 -2.367e-01 -5.405e-03 /
CHEB/ 8.991e+00 -3.999e-01 9.477e-03 2.633e-02 /
CHEB/ -6.264e-01 -6.977e-02 6.959e-03 5.882e-03 /
CHEB/ -2.053e-01 -3.947e-02 2.193e-03 7.169e-03 /
CHEB/ -6.464e-02 -2.739e-02 6.177e-03 4.417e-03 /
CHEB/ -2.021e-02 -1.345e-02 6.314e-03 1.695e-03 /
|
| 883. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -9.3 | -0.6 | +2.2 | +3.6 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -9.4 | -0.6 | +2.2 | +3.6 |
|---|
Chebyshev(coeffs=[[-2.278,-0.21,-0.1233,-0.0489],[12.8,0.1853,0.1039,0.03639],[-0.0524,0.0423,0.02808,0.01421],[-0.05421,-0.007353,-0.002304,0.001095],[-0.02911,-0.01114,-0.00658,-0.002597],[-0.01331,-0.005308,-0.003696,-0.002026]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 38.64
S298 (cal/mol*K) = 4.74
G298 (kcal/mol) = 37.23 |
|
|
! Library reaction: Unclassified
OH(8)+C3H3(635)(+M)=CH2OH(32)+C2H(21)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -2.278e+00 -2.100e-01 -1.233e-01 -4.890e-02 /
CHEB/ 1.280e+01 1.853e-01 1.039e-01 3.639e-02 /
CHEB/ -5.240e-02 4.230e-02 2.808e-02 1.421e-02 /
CHEB/ -5.421e-02 -7.353e-03 -2.304e-03 1.095e-03 /
CHEB/ -2.911e-02 -1.114e-02 -6.580e-03 -2.597e-03 /
CHEB/ -1.331e-02 -5.308e-03 -3.696e-03 -2.026e-03 /
|
| 884. |
.png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +8.0 | +9.0 | +9.3 | +9.3 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +8.9 | +10.0 | +10.3 | +10.3 |
|---|
Chebyshev(coeffs=[[7.966,1.777,-0.06545,-0.01129],[1.559,0.265,0.07047,0.009602],[-0.1173,-0.03229,-0.003535,0.001173],[-0.02516,-0.01029,-0.002124,1.404e-05],[-0.03238,-0.0041,3.998e-05,0.0003561],[-0.03813,-0.0007027,-3.965e-05,2.707e-05]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = -1.30
S298 (cal/mol*K) = 33.61
G298 (kcal/mol) = -11.32 |
|
|
! Library reaction: Unclassified
C2HO2(133)(+M)=CO(14)+HCO(16)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ 7.966e+00 1.777e+00 -6.545e-02 -1.129e-02 /
CHEB/ 1.559e+00 2.650e-01 7.047e-02 9.602e-03 /
CHEB/ -1.173e-01 -3.229e-02 -3.535e-03 1.173e-03 /
CHEB/ -2.516e-02 -1.029e-02 -2.124e-03 1.404e-05 /
CHEB/ -3.238e-02 -4.100e-03 3.998e-05 3.561e-04 /
CHEB/ -3.813e-02 -7.027e-04 -3.965e-05 2.707e-05 /
|
| 885. |
.png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -44.4 | -18.9 | -10.5 | -6.5 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -43.4 | -17.9 | -9.5 | -5.5 |
|---|
Chebyshev(coeffs=[[-41.03,2,-5.355e-07,-2.968e-07],[37.13,5.834e-07,4.053e-07,2.244e-07],[-0.07746,-1.304e-07,-9.059e-08,-5.015e-08],[-0.09263,1.803e-08,1.257e-08,7.004e-09],[-0.08326,3.319e-08,2.31e-08,1.283e-08],[-0.06354,3.304e-08,2.299e-08,1.276e-08]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 117.08
S298 (cal/mol*K) = 30.19
G298 (kcal/mol) = 108.08 |
|
|
! Library reaction: Unclassified
C2HO2(133)(+M)=O(7)+HCCO(20)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -4.103e+01 2.000e+00 -5.355e-07 -2.968e-07 /
CHEB/ 3.713e+01 5.834e-07 4.053e-07 2.244e-07 /
CHEB/ -7.746e-02 -1.304e-07 -9.059e-08 -5.015e-08 /
CHEB/ -9.263e-02 1.803e-08 1.257e-08 7.004e-09 /
CHEB/ -8.326e-02 3.319e-08 2.310e-08 1.283e-08 /
CHEB/ -6.354e-02 3.304e-08 2.299e-08 1.276e-08 /
|
| 886. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.9 | +6.5 | +6.8 | +7.0 |
|---|
Arrhenius(A=(1.54556e+07,'cm^3/(mol*s)'), n=1.757, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -94.43
S298 (cal/mol*K) = -9.67
G298 (kcal/mol) = -91.54 |
|
|
! Library reaction: Unclassified
CHO2(125)+C2H2O(128)=CO2(15)+CH3CO(33) 1.545560e+07 1.757 0.000
|
| 887. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.9 | +6.5 | +6.8 | +7.0 |
|---|
Arrhenius(A=(1.54556e+07,'cm^3/(mol*s)'), n=1.757, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -107.56
S298 (cal/mol*K) = -9.86
G298 (kcal/mol) = -104.62 |
|
|
! Library reaction: Unclassified
CHO2(121)+C2H2O(128)=CO2(15)+CH3CO(33) 1.545560e+07 1.757 0.000
|
| 888. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.9 | +7.5 | +7.9 | +8.1 |
|---|
Arrhenius(A=(6.13216e+07,'cm^3/(mol*s)'), n=1.91, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -98.93
S298 (cal/mol*K) = -8.38
G298 (kcal/mol) = -96.43 |
|
|
! Library reaction: Unclassified
CHO3(309)+CH3O2(749)=CH2O2(77)+CH2O3(747) 6.132160e+07 1.910 0.000
|
| 889. |
+ .png) |
⇔ |
+ (17).png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -82.4 | -36.7 | -21.2 | -13.3 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -82.4 | -36.7 | -21.2 | -13.3 |
|---|
Chebyshev(coeffs=[[-69.91,-6.425e-05,-4.472e-05,-2.483e-05],[66.75,-0.000103,-7.17e-05,-3.98e-05],[0.4338,-6.754e-05,-4.701e-05,-2.61e-05],[0.118,-3.894e-05,-2.71e-05,-1.504e-05],[0.02548,-2.031e-05,-1.414e-05,-7.846e-06],[0.006163,-9.664e-06,-6.724e-06,-3.732e-06]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 202.20
S298 (cal/mol*K) = 7.79
G298 (kcal/mol) = 199.88 |
|
|
! Library reaction: Unclassified
CO2(15)+CH2O(19)(+M)=CO3(268)+CH2(T)(17)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -6.991e+01 -6.425e-05 -4.472e-05 -2.483e-05 /
CHEB/ 6.675e+01 -1.030e-04 -7.170e-05 -3.980e-05 /
CHEB/ 4.338e-01 -6.754e-05 -4.701e-05 -2.610e-05 /
CHEB/ 1.180e-01 -3.894e-05 -2.710e-05 -1.504e-05 /
CHEB/ 2.548e-02 -2.031e-05 -1.414e-05 -7.846e-06 /
CHEB/ 6.163e-03 -9.664e-06 -6.724e-06 -3.732e-06 /
|
| 890. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -62.2 | -29.0 | -18.0 | -12.5 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -62.2 | -29.0 | -18.0 | -12.6 |
|---|
Chebyshev(coeffs=[[-51.79,-0.01717,-0.01184,-0.006465],[48.57,0.01215,0.008323,0.004501],[-0.01333,0.0002634,0.0002045,0.0001328],[-0.02481,9.978e-05,6.934e-05,3.841e-05],[-0.01692,1.994e-05,1.406e-05,7.965e-06],[-0.008516,1.44e-06,1.079e-06,6.693e-07]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 150.29
S298 (cal/mol*K) = 9.55
G298 (kcal/mol) = 147.45 |
|
|
! Library reaction: Unclassified
CO2(15)+CO2(15)(+M)=CO(14)+CO3(268)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -5.179e+01 -1.717e-02 -1.184e-02 -6.465e-03 /
CHEB/ 4.857e+01 1.215e-02 8.323e-03 4.501e-03 /
CHEB/ -1.333e-02 2.634e-04 2.045e-04 1.328e-04 /
CHEB/ -2.481e-02 9.978e-05 6.934e-05 3.841e-05 /
CHEB/ -1.692e-02 1.994e-05 1.406e-05 7.965e-06 /
CHEB/ -8.516e-03 1.440e-06 1.079e-06 6.693e-07 /
|
| 891. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -48.1 | -21.2 | -12.8 | -8.9 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -48.1 | -21.2 | -12.8 | -8.9 |
|---|
Chebyshev(coeffs=[[-38.98,-0.004149,-0.002865,-0.00157],[39.4,-0.004526,-0.003111,-0.001691],[-0.6486,-0.001049,-0.0007028,-0.0003653],[-0.2542,-0.0002437,-0.0001517,-6.797e-05],[-0.07767,-0.000427,-0.0002849,-0.0001469],[-0.02241,-0.0004086,-0.0002758,-0.0001453]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 125.79
S298 (cal/mol*K) = -3.10
G298 (kcal/mol) = 126.72 |
|
|
! Library reaction: Unclassified
OH(8)+CO2(15)(+M)=H(6)+CO3(268)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -3.898e+01 -4.149e-03 -2.865e-03 -1.570e-03 /
CHEB/ 3.940e+01 -4.526e-03 -3.111e-03 -1.691e-03 /
CHEB/ -6.486e-01 -1.049e-03 -7.028e-04 -3.653e-04 /
CHEB/ -2.542e-01 -2.437e-04 -1.517e-04 -6.797e-05 /
CHEB/ -7.767e-02 -4.270e-04 -2.849e-04 -1.469e-04 /
CHEB/ -2.241e-02 -4.086e-04 -2.758e-04 -1.453e-04 /
|
| 892. |
.png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -45.0 | -16.6 | -7.3 | -2.6 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -44.0 | -15.6 | -6.3 | -1.6 |
|---|
Chebyshev(coeffs=[[-41.38,1.996,-0.002838,-0.001555],[41.76,-0.004457,-0.003063,-0.001666],[-0.1911,-0.0009973,-0.0006674,-0.0003463],[-0.04572,-0.0002096,-0.0001286,-5.567e-05],[0.02686,-0.0004055,-0.0002703,-0.0001393],[0.02159,-0.0003951,-0.0002667,-0.0001406]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 128.77
S298 (cal/mol*K) = 26.57
G298 (kcal/mol) = 120.85 |
|
|
! Library reaction: Unclassified
CHO3(309)(+M)=H(6)+CO3(268)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -4.138e+01 1.996e+00 -2.838e-03 -1.555e-03 /
CHEB/ 4.176e+01 -4.457e-03 -3.063e-03 -1.666e-03 /
CHEB/ -1.911e-01 -9.973e-04 -6.674e-04 -3.463e-04 /
CHEB/ -4.572e-02 -2.096e-04 -1.286e-04 -5.567e-05 /
CHEB/ 2.686e-02 -4.055e-04 -2.703e-04 -1.393e-04 /
CHEB/ 2.159e-02 -3.951e-04 -2.667e-04 -1.406e-04 /
|
| 893. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +8.7 | +7.7 | +7.1 | +6.7 |
|---|
Arrhenius(A=(3.72e+23,'cm^3/(mol*s)'), n=-3.29, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -113.09
S298 (cal/mol*K) = -5.55
G298 (kcal/mol) = -111.43 |
|
|
! Library reaction: Unclassified
CO3(268)+HCO(16)=CO(14)+CHO3(309) 3.720000e+23 -3.290 0.000
|
| 894. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.8 | +7.4 | +7.7 | +8.0 |
|---|
Arrhenius(A=(4.59912e+07,'cm^3/(mol*s)'), n=1.91, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -127.38
S298 (cal/mol*K) = -8.22
G298 (kcal/mol) = -124.93 |
|
|
! Library reaction: Unclassified
CO3(268)+CHO2(125)=CO2(15)+CHO3(309) 4.599120e+07 1.910 0.000
|
| 895. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.1 | +6.3 | +6.4 | +6.5 |
|---|
Arrhenius(A=(3.26322e+10,'cm^3/(mol*s)'), n=0.59, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -140.51
S298 (cal/mol*K) = -8.41
G298 (kcal/mol) = -138.01 |
|
|
! Library reaction: Unclassified
CO3(268)+CHO2(121)=CO2(15)+CHO3(309) 3.263220e+10 0.590 0.000
|
| 896. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.6 | +6.1 | +6.8 | +7.2 |
|---|
Arrhenius(A=(766392,'cm^3/(mol*s)'), n=2.339, Ea=(3.657,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -10.01
S298 (cal/mol*K) = -0.28
G298 (kcal/mol) = -9.93 |
|
|
! Library reaction: Unclassified
H2O(3)+CO3(268)=OH(8)+CHO3(309) 7.663920e+05 2.339 3.657
|
| 897. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.2 | +6.1 | +6.6 | +6.9 |
|---|
Arrhenius(A=(427493,'cm^3/(mol*s)'), n=2.226, Ea=(0.925,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -24.57
S298 (cal/mol*K) = -2.97
G298 (kcal/mol) = -23.68 |
|
|
! Library reaction: Unclassified
H2(9)+CO3(268)=H(6)+CHO3(309) 4.274928e+05 2.226 0.925
|
| 898. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -6.2 | +0.2 | +2.2 | +3.2 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -6.2 | +0.2 | +2.2 | +3.2 |
|---|
Chebyshev(coeffs=[[0.7768,-0.005906,-0.004084,-0.002243],[9.019,-0.005891,-0.004064,-0.002223],[0.08974,0.00109,0.0007614,0.0004254],[-0.08592,0.00299,0.002065,0.001131],[-0.02464,0.001402,0.0009616,0.0005209],[0.02477,-0.000349,-0.0002446,-0.0001372]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 21.66
S298 (cal/mol*K) = -13.04
G298 (kcal/mol) = 25.55 |
|
|
! Library reaction: Unclassified
OH(8)+CO2(213)(+M)=H(6)+CO3(268)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ 7.768e-01 -5.906e-03 -4.084e-03 -2.243e-03 /
CHEB/ 9.019e+00 -5.891e-03 -4.064e-03 -2.223e-03 /
CHEB/ 8.974e-02 1.090e-03 7.614e-04 4.254e-04 /
CHEB/ -8.592e-02 2.990e-03 2.065e-03 1.131e-03 /
CHEB/ -2.464e-02 1.402e-03 9.616e-04 5.209e-04 /
CHEB/ 2.477e-02 -3.490e-04 -2.446e-04 -1.372e-04 /
|
| 899. |
.png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +8.0 | +8.9 | +8.9 | +8.7 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +8.5 | +9.4 | +9.2 | +8.9 |
|---|
Chebyshev(coeffs=[[7.51,1.171,-0.2371,-0.01398],[1.393,-0.3134,-0.02073,0.02019],[-0.4561,-0.07738,-0.008223,0.00873],[-0.1641,-0.05821,6.281e-05,0.01045],[-0.0515,-0.03666,0.008845,0.006511],[-0.03095,-0.01519,0.009836,0.002636]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = -22.99
S298 (cal/mol*K) = 25.05
G298 (kcal/mol) = -30.45 |
|
|
! Library reaction: Unclassified
CO3(268)(+M)=O(7)+CO2(15)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ 7.510e+00 1.171e+00 -2.371e-01 -1.398e-02 /
CHEB/ 1.393e+00 -3.134e-01 -2.073e-02 2.019e-02 /
CHEB/ -4.561e-01 -7.738e-02 -8.223e-03 8.730e-03 /
CHEB/ -1.641e-01 -5.821e-02 6.281e-05 1.045e-02 /
CHEB/ -5.150e-02 -3.666e-02 8.845e-03 6.511e-03 /
CHEB/ -3.095e-02 -1.519e-02 9.836e-03 2.636e-03 /
|
| 900. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -6.2 | +0.4 | +2.5 | +3.5 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -6.2 | +0.4 | +2.5 | +3.5 |
|---|
Chebyshev(coeffs=[[0.7521,-0.005027,-0.00348,-0.001915],[9.412,-0.004465,-0.003085,-0.001691],[0.07488,0.001765,0.001225,0.000677],[-0.08446,0.002998,0.00207,0.001134],[-0.01676,0.001146,0.0007859,0.0004257],[0.03178,-0.0005184,-0.0003605,-0.0001998]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 24.37
S298 (cal/mol*K) = -6.70
G298 (kcal/mol) = 26.37 |
|
|
! Library reaction: Unclassified
O(7)+CHO2(125)(+M)=H(6)+CO3(268)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ 7.521e-01 -5.027e-03 -3.480e-03 -1.915e-03 /
CHEB/ 9.412e+00 -4.465e-03 -3.085e-03 -1.691e-03 /
CHEB/ 7.488e-02 1.765e-03 1.225e-03 6.770e-04 /
CHEB/ -8.446e-02 2.998e-03 2.070e-03 1.134e-03 /
CHEB/ -1.676e-02 1.146e-03 7.859e-04 4.257e-04 /
CHEB/ 3.178e-02 -5.184e-04 -3.605e-04 -1.998e-04 /
|
| 901. |
.png) |
⇔ |
.png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +9.7 | +9.6 | +9.4 | +9.2 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +10.7 | +10.6 | +10.4 | +10.3 |
|---|
Chebyshev(coeffs=[[9.495,2.079,-0.0261,0.0008127],[-0.1503,0.1278,-0.04556,0.003147],[-0.2599,0.06413,-0.02981,0.005494],[-0.07842,0.01353,-0.01381,0.005858],[0.00389,-0.008015,-0.003506,0.004327],[0.004352,-0.01037,0.000861,0.002426]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = -26.40
S298 (cal/mol*K) = -3.25
G298 (kcal/mol) = -25.43 |
|
|
! Library reaction: Unclassified
CO3(268)(+M)=CO3(1196)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ 9.495e+00 2.079e+00 -2.610e-02 8.127e-04 /
CHEB/ -1.503e-01 1.278e-01 -4.556e-02 3.147e-03 /
CHEB/ -2.599e-01 6.413e-02 -2.981e-02 5.494e-03 /
CHEB/ -7.842e-02 1.353e-02 -1.381e-02 5.858e-03 /
CHEB/ 3.890e-03 -8.015e-03 -3.506e-03 4.327e-03 /
CHEB/ 4.352e-03 -1.037e-02 8.610e-04 2.426e-03 /
|
| 902. |
+ .png) |
⇔ |
.png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +2.4 | +3.8 | +4.1 | +3.9 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +3.4 | +4.8 | +5.0 | +4.9 |
|---|
Chebyshev(coeffs=[[8.583,1.959,-0.02603,-0.01208],[1.532,-0.06574,-0.04101,-0.01861],[-0.07801,-0.03009,-0.01787,-0.007245],[-0.2047,0.0003797,0.001376,0.001714],[-0.1076,0.01394,0.00928,0.004757],[-0.02566,0.01361,0.008295,0.003558]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = -107.54
S298 (cal/mol*K) = -38.24
G298 (kcal/mol) = -96.15 |
|
|
! Library reaction: Unclassified
O(7)+CO2(213)(+M)=CO3(1196)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ 8.583e+00 1.959e+00 -2.603e-02 -1.208e-02 /
CHEB/ 1.532e+00 -6.574e-02 -4.101e-02 -1.861e-02 /
CHEB/ -7.801e-02 -3.009e-02 -1.787e-02 -7.245e-03 /
CHEB/ -2.047e-01 3.797e-04 1.376e-03 1.714e-03 /
CHEB/ -1.076e-01 1.394e-02 9.280e-03 4.757e-03 /
CHEB/ -2.566e-02 1.361e-02 8.295e-03 3.558e-03 /
|
| 903. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.6 | +7.2 | +7.6 | +7.8 |
|---|
Arrhenius(A=(3.06608e+07,'cm^3/(mol*s)'), n=1.91, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -80.08
S298 (cal/mol*K) = -7.50
G298 (kcal/mol) = -77.85 |
|
|
! Library reaction: Unclassified
CHO3(309)+CH2OH(32)=CH2O(19)+CH2O3(747) 3.066080e+07 1.910 0.000
|
| 904. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.1 | +7.7 | +8.0 | +8.3 |
|---|
Arrhenius(A=(9.19824e+07,'cm^3/(mol*s)'), n=1.91, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -89.16
S298 (cal/mol*K) = -5.14
G298 (kcal/mol) = -87.63 |
|
|
! Library reaction: Unclassified
CHO3(309)+CH3O(26)=CH2O(19)+CH2O3(747) 9.198240e+07 1.910 0.000
|
| 905. |
+ .png) |
⇔ |
.png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +2.9 | +4.7 | +5.0 | +4.8 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +3.9 | +5.7 | +5.9 | +5.8 |
|---|
Chebyshev(coeffs=[[9.123,1.96,-0.02512,-0.0117],[1.959,-0.06305,-0.03939,-0.01793],[-0.1086,-0.02819,-0.01674,-0.006781],[-0.2438,0.001343,0.001937,0.001931],[-0.1224,0.01416,0.009394,0.004789],[-0.04414,0.01343,0.008176,0.003503]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = -81.14
S298 (cal/mol*K) = -34.99
G298 (kcal/mol) = -70.72 |
|
|
! Library reaction: Unclassified
O(7)+CO2(213)(+M)=CO3(268)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ 9.123e+00 1.960e+00 -2.512e-02 -1.170e-02 /
CHEB/ 1.959e+00 -6.305e-02 -3.939e-02 -1.793e-02 /
CHEB/ -1.086e-01 -2.819e-02 -1.674e-02 -6.781e-03 /
CHEB/ -2.438e-01 1.343e-03 1.937e-03 1.931e-03 /
CHEB/ -1.224e-01 1.416e-02 9.394e-03 4.789e-03 /
CHEB/ -4.414e-02 1.343e-02 8.176e-03 3.503e-03 /
|
| 906. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -8.6 | -2.1 | +0.3 | +1.5 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -8.9 | -2.4 | -0.0 | +1.2 |
|---|
Chebyshev(coeffs=[[-1.875,-0.4794,-0.2223,-0.03873],[9.698,0.06734,0.01184,-0.01448],[0.141,-0.03697,-0.009335,0.004262],[0.07355,0.005014,-0.004502,-0.007105],[0.02123,0.01902,0.002848,-0.005747],[-0.0001178,0.009131,0.002933,-0.0009639]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 28.35
S298 (cal/mol*K) = -2.45
G298 (kcal/mol) = 29.08 |
|
|
! Library reaction: Unclassified
CH3(18)+C3H3(635)(+M)=CH2(S)(24)+C3H4(718)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -1.875e+00 -4.794e-01 -2.223e-01 -3.873e-02 /
CHEB/ 9.698e+00 6.734e-02 1.184e-02 -1.448e-02 /
CHEB/ 1.410e-01 -3.697e-02 -9.335e-03 4.262e-03 /
CHEB/ 7.355e-02 5.014e-03 -4.502e-03 -7.105e-03 /
CHEB/ 2.123e-02 1.902e-02 2.848e-03 -5.747e-03 /
CHEB/ -1.178e-04 9.131e-03 2.933e-03 -9.639e-04 /
|
| 907. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -14.6 | -4.4 | -0.7 | +1.2 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -14.6 | -4.4 | -0.7 | +1.2 |
|---|
Chebyshev(coeffs=[[-6.92,-0.007219,-0.005001,-0.002755],[14.84,0.002223,0.001544,0.0008539],[0.3495,0.001344,0.0009303,0.0005119],[0.1051,-0.0004136,-0.0002846,-0.000155],[0.03254,-0.0006712,-0.0004625,-0.0002525],[0.01064,-0.0003478,-0.0002396,-0.0001308]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 42.17
S298 (cal/mol*K) = -4.07
G298 (kcal/mol) = 43.38 |
|
|
! Library reaction: Unclassified
HO2(12)+CH2O(19)(+M)=O(7)+CH3O2(53)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -6.920e+00 -7.219e-03 -5.001e-03 -2.755e-03 /
CHEB/ 1.484e+01 2.223e-03 1.544e-03 8.539e-04 /
CHEB/ 3.495e-01 1.344e-03 9.303e-04 5.119e-04 /
CHEB/ 1.051e-01 -4.136e-04 -2.846e-04 -1.550e-04 /
CHEB/ 3.254e-02 -6.712e-04 -4.625e-04 -2.525e-04 /
CHEB/ 1.064e-02 -3.478e-04 -2.396e-04 -1.308e-04 /
|
| 908. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -55.3 | -25.1 | -14.9 | -9.7 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -55.3 | -25.1 | -14.9 | -9.7 |
|---|
Chebyshev(coeffs=[[-45.06,-0.0001321,-9.188e-05,-5.096e-05],[44.12,-0.0002052,-0.0001427,-7.915e-05],[0.2722,-0.0001497,-0.0001041,-5.769e-05],[0.01983,-0.0001132,-7.867e-05,-4.36e-05],[0.001164,-8.238e-05,-5.727e-05,-3.173e-05],[0.01881,-5.42e-05,-3.767e-05,-2.087e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 132.92
S298 (cal/mol*K) = 3.07
G298 (kcal/mol) = 132.00 |
|
|
! Library reaction: Unclassified
CH2O(19)+CH2CO(27)(+M)=CH3O2(53)+C2H(21)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -4.506e+01 -1.321e-04 -9.188e-05 -5.096e-05 /
CHEB/ 4.412e+01 -2.052e-04 -1.427e-04 -7.915e-05 /
CHEB/ 2.722e-01 -1.497e-04 -1.041e-04 -5.769e-05 /
CHEB/ 1.983e-02 -1.132e-04 -7.867e-05 -4.360e-05 /
CHEB/ 1.164e-03 -8.238e-05 -5.727e-05 -3.173e-05 /
CHEB/ 1.881e-02 -5.420e-05 -3.767e-05 -2.087e-05 /
|
| 909. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.8 | +6.2 | +6.5 | +6.7 |
|---|
Arrhenius(A=(4.0335e+07,'cm^3/(mol*s)'), n=1.538, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -102.79
S298 (cal/mol*K) = -6.90
G298 (kcal/mol) = -100.73 |
|
|
! Library reaction: Unclassified
CH3(18)+CH3O2(53)=CH2O2(77)+CH4(1) 4.033500e+07 1.538 0.000
|
| 910. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.3 | +7.3 | +7.3 | +7.3 |
|---|
Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -116.57
S298 (cal/mol*K) = -3.88
G298 (kcal/mol) = -115.41 |
|
|
! Library reaction: Unclassified
OH(8)+CH3O2(53)=H2O(3)+CH2O2(77) 2.000000e+13 0.000 0.000
|
| 911. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.6 | +7.6 | +7.6 | +7.6 |
|---|
Arrhenius(A=(3.62e+13,'cm^3/(mol*s)'), n=-0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -102.01
S298 (cal/mol*K) = -1.20
G298 (kcal/mol) = -101.66 |
|
|
! Library reaction: Unclassified
H(6)+CH3O2(53)=H2(9)+CH2O2(77) 3.620000e+13 -0.000 0.000
|
| 912. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.1 | +6.3 | +6.4 | +6.4 |
|---|
Arrhenius(A=(5.11704e+10,'cm^3/(mol*s)'), n=0.526, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -108.25
S298 (cal/mol*K) = -8.44
G298 (kcal/mol) = -105.73 |
|
|
! Library reaction: Unclassified
CH3O2(53)+C2H3(28)=CH2O2(77)+C2H4(29) 5.117040e+10 0.526 0.000
|
| 913. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.1 | +6.3 | +6.4 | +6.4 |
|---|
Arrhenius(A=(5.52088e+10,'cm^3/(mol*s)'), n=0.516, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -131.14
S298 (cal/mol*K) = -7.97
G298 (kcal/mol) = -128.76 |
|
|
! Library reaction: Unclassified
CH3O2(53)+C2H(21)=CH2O2(77)+C2H2(22) 5.520880e+10 0.516 0.000
|
| 914. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.8 | +7.8 | +7.8 | +7.8 |
|---|
Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -100.61
S298 (cal/mol*K) = 0.46
G298 (kcal/mol) = -100.75 |
|
|
! Library reaction: Unclassified
O(7)+CH3O2(53)=OH(8)+CH2O2(77) 6.000000e+13 0.000 0.000
|
| 915. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.1 | +6.3 | +6.4 | +6.4 |
|---|
Arrhenius(A=(5.2448e+10,'cm^3/(mol*s)'), n=0.521, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -86.11
S298 (cal/mol*K) = -6.33
G298 (kcal/mol) = -84.23 |
|
|
! Library reaction: Unclassified
HCO(16)+CH3O2(53)=CH2O(19)+CH2O2(77) 5.244800e+10 0.521 0.000
|
| 916. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.1 | +6.3 | +6.4 | +6.4 |
|---|
Arrhenius(A=(5.11704e+10,'cm^3/(mol*s)'), n=0.526, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -98.56
S298 (cal/mol*K) = -8.30
G298 (kcal/mol) = -96.09 |
|
|
! Library reaction: Unclassified
CH3O2(53)+C2H5(31)=CH2O2(77)+C2H6(30) 5.117040e+10 0.526 0.000
|
| 917. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.1 | +6.3 | +6.4 | +6.4 |
|---|
Arrhenius(A=(5.11704e+10,'cm^3/(mol*s)'), n=0.526, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -89.83
S298 (cal/mol*K) = -6.65
G298 (kcal/mol) = -87.85 |
|
|
! Library reaction: Unclassified
CH3O2(53)+C3H3(635)=CH2O2(77)+C#CC(199) 5.117040e+10 0.526 0.000
|
| 918. |
.png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +8.0 | +9.2 | +9.4 | +9.4 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +8.4 | +10.0 | +10.3 | +10.4 |
|---|
Chebyshev(coeffs=[[7.925,1.248,-0.1267,-0.01072],[1.678,0.6506,0.06543,-0.004878],[-0.09883,0.07932,0.03664,0.006433],[-0.1094,0.01403,0.01067,0.002296],[-0.06128,-0.002883,0.002899,0.001266],[-0.01874,-0.008304,-0.0005387,0.000474]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 2.19
S298 (cal/mol*K) = 22.41
G298 (kcal/mol) = -4.49 |
|
|
! Library reaction: Unclassified
CH3O2(53)(+M)=H(6)+CH2O2(77)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ 7.925e+00 1.248e+00 -1.267e-01 -1.072e-02 /
CHEB/ 1.678e+00 6.506e-01 6.543e-02 -4.878e-03 /
CHEB/ -9.883e-02 7.932e-02 3.664e-02 6.433e-03 /
CHEB/ -1.094e-01 1.403e-02 1.067e-02 2.296e-03 /
CHEB/ -6.128e-02 -2.883e-03 2.899e-03 1.266e-03 /
CHEB/ -1.874e-02 -8.304e-03 -5.387e-04 4.740e-04 /
|
| 919. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.1 | +6.3 | +6.4 | +6.4 |
|---|
Arrhenius(A=(5.11704e+10,'cm^3/(mol*s)'), n=0.526, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -89.04
S298 (cal/mol*K) = -6.30
G298 (kcal/mol) = -87.16 |
|
|
! Library reaction: Unclassified
CH3O2(53)+C3H3(635)=CH2O2(77)+C3H4(718) 5.117040e+10 0.526 0.000
|
| 920. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.8 | +6.2 | +6.5 | +6.7 |
|---|
Arrhenius(A=(4.0335e+07,'cm^3/(mol*s)'), n=1.538, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -108.41
S298 (cal/mol*K) = -5.28
G298 (kcal/mol) = -106.84 |
|
|
! Library reaction: Unclassified
CH2(T)(17)+CH3O2(53)=CH2O2(77)+CH3(18) 4.033500e+07 1.538 0.000
|
| 921. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.8 | +6.0 | +6.0 | +6.0 |
|---|
Arrhenius(A=(1.2e+12,'cm^3/(mol*s)'), n=-0, Ea=(0.533,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -46.97
S298 (cal/mol*K) = 0.72
G298 (kcal/mol) = -47.19 |
|
|
! Library reaction: Unclassified
O2(2)+CH3O2(53)=HO2(12)+CH2O2(77) 1.200000e+12 -0.000 0.533
|
| 922. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.9 | +6.1 | +6.2 | +6.3 |
|---|
Arrhenius(A=(2.17548e+10,'cm^3/(mol*s)'), n=0.59, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -85.33
S298 (cal/mol*K) = -3.71
G298 (kcal/mol) = -84.22 |
|
|
! Library reaction: Unclassified
HO2(12)+CH3O2(53)=H2O2(13)+CH2O2(77) 2.175480e+10 0.590 0.000
|
| 923. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.2 | +6.4 | +6.5 | +6.6 |
|---|
Arrhenius(A=(4.35096e+10,'cm^3/(mol*s)'), n=0.59, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -110.17
S298 (cal/mol*K) = -5.89
G298 (kcal/mol) = -108.41 |
|
|
! Library reaction: Unclassified
CHO2(121)+CH3O2(53)=CH2O2(77)+CH2O2(77) 4.350960e+10 0.590 0.000
|
| 924. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.1 | +6.3 | +6.4 | +6.4 |
|---|
Arrhenius(A=(5.2448e+10,'cm^3/(mol*s)'), n=0.521, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -97.04
S298 (cal/mol*K) = -5.71
G298 (kcal/mol) = -95.34 |
|
|
! Library reaction: Unclassified
CHO2(125)+CH3O2(53)=CH2O2(77)+CH2O2(77) 5.244800e+10 0.521 0.000
|
| 925. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -40.3 | -16.0 | -8.0 | -4.0 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -40.5 | -16.2 | -8.1 | -4.1 |
|---|
Chebyshev(coeffs=[[-31.27,-0.4295,-0.2157,-0.05669],[35.63,0.283,0.1146,0.005239],[-0.01755,0.008039,0.01855,0.01622],[-0.01565,0.01581,0.009602,0.004913],[-0.000404,0.03443,0.01606,0.0029],[0.007373,0.02301,0.01205,0.003288]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 110.17
S298 (cal/mol*K) = 5.89
G298 (kcal/mol) = 108.41 |
|
|
! Library reaction: Unclassified
CH2O2(77)+CH2O2(77)(+M)=CHO2(121)+CH3O2(53)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -3.127e+01 -4.295e-01 -2.157e-01 -5.669e-02 /
CHEB/ 3.563e+01 2.830e-01 1.146e-01 5.239e-03 /
CHEB/ -1.755e-02 8.039e-03 1.855e-02 1.622e-02 /
CHEB/ -1.565e-02 1.581e-02 9.602e-03 4.913e-03 /
CHEB/ -4.040e-04 3.443e-02 1.606e-02 2.900e-03 /
CHEB/ 7.373e-03 2.301e-02 1.205e-02 3.288e-03 /
|
| 926. |
.png) |
⇔ |
.png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -4.3 | +1.4 | +3.1 | +3.8 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -2.4 | +3.3 | +5.0 | +5.7 |
|---|
Chebyshev(coeffs=[[-3.707,3.739,-0.1511,-0.05837],[8.084,0.07305,0.04298,0.01643],[-0.1222,-0.01872,-0.005259,0.002787],[-0.1548,-0.01272,-0.00466,0.0004336],[-0.08928,-0.003615,-0.000708,0.0007665],[-0.04299,0.002536,0.001855,0.0008961]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = -9.04
S298 (cal/mol*K) = 1.94
G298 (kcal/mol) = -9.62 |
|
|
! Library reaction: Unclassified
CH3O2(53)(+M)=CH3O2(749)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -3.707e+00 3.739e+00 -1.511e-01 -5.837e-02 /
CHEB/ 8.084e+00 7.305e-02 4.298e-02 1.643e-02 /
CHEB/ -1.222e-01 -1.872e-02 -5.259e-03 2.787e-03 /
CHEB/ -1.548e-01 -1.272e-02 -4.660e-03 4.336e-04 /
CHEB/ -8.928e-02 -3.615e-03 -7.080e-04 7.665e-04 /
CHEB/ -4.299e-02 2.536e-03 1.855e-03 8.961e-04 /
|
| 927. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.2 | +6.4 | +6.5 | +6.6 |
|---|
Arrhenius(A=(4.35096e+10,'cm^3/(mol*s)'), n=0.59, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -107.97
S298 (cal/mol*K) = -6.44
G298 (kcal/mol) = -106.05 |
|
|
! Library reaction: Unclassified
CHO3(309)+CH3O2(53)=CH2O2(77)+CH2O3(747) 4.350960e+10 0.590 0.000
|
| 928. |
+ .png) |
⇔ |
.png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -0.7 | +0.0 | -0.4 | -0.9 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +0.3 | +1.0 | +0.6 | +0.1 |
|---|
Chebyshev(coeffs=[[4.982,1.997,-0.002169,-0.001198],[0.7244,-0.002311,-0.001598,-0.0008778],[-0.608,-0.0002053,-0.0001395,-7.432e-05],[-0.3273,0.0008978,0.0006231,0.0003442],[-0.1513,0.0008103,0.0005607,0.0003083],[-0.05608,0.0003217,0.0002219,0.0001213]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = -23.33
S298 (cal/mol*K) = -31.77
G298 (kcal/mol) = -13.86 |
|
|
! Library reaction: Unclassified
OH(8)+CH2O(19)(+M)=CH3O2(53)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ 4.982e+00 1.997e+00 -2.169e-03 -1.198e-03 /
CHEB/ 7.244e-01 -2.311e-03 -1.598e-03 -8.778e-04 /
CHEB/ -6.080e-01 -2.053e-04 -1.395e-04 -7.432e-05 /
CHEB/ -3.273e-01 8.978e-04 6.231e-04 3.442e-04 /
CHEB/ -1.513e-01 8.103e-04 5.607e-04 3.083e-04 /
CHEB/ -5.608e-02 3.217e-04 2.219e-04 1.213e-04 /
|
| 929. |
+ .png) |
⇔ |
.png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -3.6 | -2.8 | -2.8 | -2.9 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -2.6 | -1.8 | -1.8 | -2.0 |
|---|
Chebyshev(coeffs=[[2.208,1.917,-0.05435,-0.02727],[1.178,0.03376,0.02229,0.01127],[-0.3333,-0.008213,-0.004578,-0.001548],[-0.1167,-0.004166,-0.002424,-0.0009365],[-0.05049,-0.001395,-0.0007132,-0.0001779],[-0.03899,0.001293,0.0008997,0.0004915]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = -32.36
S298 (cal/mol*K) = -29.83
G298 (kcal/mol) = -23.48 |
|
|
! Library reaction: Unclassified
OH(8)+CH2O(19)(+M)=CH3O2(749)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ 2.208e+00 1.917e+00 -5.435e-02 -2.727e-02 /
CHEB/ 1.178e+00 3.376e-02 2.229e-02 1.127e-02 /
CHEB/ -3.333e-01 -8.213e-03 -4.578e-03 -1.548e-03 /
CHEB/ -1.167e-01 -4.166e-03 -2.424e-03 -9.365e-04 /
CHEB/ -5.049e-02 -1.395e-03 -7.132e-04 -1.779e-04 /
CHEB/ -3.899e-02 1.293e-03 8.997e-04 4.915e-04 /
|
| 930. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -33.2 | -16.1 | -10.7 | -8.2 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -33.2 | -16.1 | -10.7 | -8.2 |
|---|
Chebyshev(coeffs=[[-25.21,-8.412e-06,-5.855e-06,-3.251e-06],[25.08,-7.896e-06,-5.496e-06,-3.052e-06],[-0.3626,-1.789e-06,-1.245e-06,-6.916e-07],[-0.1236,1.739e-06,1.21e-06,6.719e-07],[-0.05053,2.029e-06,1.412e-06,7.842e-07],[-0.02325,9.477e-07,6.596e-07,3.663e-07]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 82.45
S298 (cal/mol*K) = -5.64
G298 (kcal/mol) = 84.13 |
|
|
! Library reaction: Unclassified
OH(8)+CH2O(19)(+M)=H(6)+CH2O2(59)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -2.521e+01 -8.412e-06 -5.855e-06 -3.251e-06 /
CHEB/ 2.508e+01 -7.896e-06 -5.496e-06 -3.052e-06 /
CHEB/ -3.626e-01 -1.789e-06 -1.245e-06 -6.916e-07 /
CHEB/ -1.236e-01 1.739e-06 1.210e-06 6.719e-07 /
CHEB/ -5.053e-02 2.029e-06 1.412e-06 7.842e-07 /
CHEB/ -2.325e-02 9.477e-07 6.596e-07 3.663e-07 /
|
| 931. |
.png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -41.0 | -17.7 | -9.7 | -5.7 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -40.0 | -16.7 | -8.7 | -4.7 |
|---|
Chebyshev(coeffs=[[-37.77,2,-4.149e-05,-2.304e-05],[34.25,-1.147e-05,-7.981e-06,-4.431e-06],[0.2179,-1.661e-05,-1.156e-05,-6.419e-06],[0.08268,-5.576e-06,-3.881e-06,-2.155e-06],[0.0288,-1.284e-06,-8.933e-07,-4.958e-07],[-0.008791,5.138e-07,3.578e-07,1.988e-07]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 105.10
S298 (cal/mol*K) = 30.43
G298 (kcal/mol) = 96.03 |
|
|
! Library reaction: Unclassified
CH3O2(749)(+M)=O(7)+CH2OH(32)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -3.777e+01 2.000e+00 -4.149e-05 -2.304e-05 /
CHEB/ 3.425e+01 -1.147e-05 -7.981e-06 -4.431e-06 /
CHEB/ 2.179e-01 -1.661e-05 -1.156e-05 -6.419e-06 /
CHEB/ 8.268e-02 -5.576e-06 -3.881e-06 -2.155e-06 /
CHEB/ 2.880e-02 -1.284e-06 -8.933e-07 -4.958e-07 /
CHEB/ -8.791e-03 5.138e-07 3.578e-07 1.988e-07 /
|
| 932. |
.png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -45.6 | -20.4 | -11.8 | -7.4 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -44.6 | -19.4 | -10.8 | -6.4 |
|---|
Chebyshev(coeffs=[[-42.12,2,-2.555e-05,-1.419e-05],[37.1,-1.055e-05,-7.345e-06,-4.078e-06],[0.1951,-1.076e-05,-7.488e-06,-4.158e-06],[0.1008,-3.434e-06,-2.39e-06,-1.327e-06],[0.04209,-6.922e-07,-4.817e-07,-2.674e-07],[-0.004831,3.307e-07,2.303e-07,1.279e-07]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 114.82
S298 (cal/mol*K) = 24.19
G298 (kcal/mol) = 107.61 |
|
|
! Library reaction: Unclassified
CH3O2(749)(+M)=H(6)+CH2O2(59)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -4.212e+01 2.000e+00 -2.555e-05 -1.419e-05 /
CHEB/ 3.710e+01 -1.055e-05 -7.345e-06 -4.078e-06 /
CHEB/ 1.951e-01 -1.076e-05 -7.488e-06 -4.158e-06 /
CHEB/ 1.008e-01 -3.434e-06 -2.390e-06 -1.327e-06 /
CHEB/ 4.209e-02 -6.922e-07 -4.817e-07 -2.674e-07 /
CHEB/ -4.831e-03 3.307e-07 2.303e-07 1.279e-07 /
|
| 933. |
.png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -33.6 | -11.9 | -4.8 | -1.5 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -32.6 | -10.9 | -3.8 | -0.5 |
|---|
Chebyshev(coeffs=[[-30.6,2,-8.393e-06,-4.66e-06],[31.32,-1.089e-05,-7.578e-06,-4.207e-06],[0.02948,-2.328e-06,-1.62e-06,-8.996e-07],[-0.1282,2.592e-06,1.804e-06,1.002e-06],[-0.07817,2.93e-06,2.039e-06,1.132e-06],[-0.02765,1.363e-06,9.485e-07,5.266e-07]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 96.06
S298 (cal/mol*K) = 32.37
G298 (kcal/mol) = 86.41 |
|
|
! Library reaction: Unclassified
CH3O2(53)(+M)=O(7)+CH2OH(32)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -3.060e+01 2.000e+00 -8.393e-06 -4.660e-06 /
CHEB/ 3.132e+01 -1.089e-05 -7.578e-06 -4.207e-06 /
CHEB/ 2.948e-02 -2.328e-06 -1.620e-06 -8.996e-07 /
CHEB/ -1.282e-01 2.592e-06 1.804e-06 1.002e-06 /
CHEB/ -7.817e-02 2.930e-06 2.039e-06 1.132e-06 /
CHEB/ -2.765e-02 1.363e-06 9.485e-07 5.266e-07 /
|
| 934. |
.png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -38.1 | -14.5 | -6.8 | -3.1 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -37.1 | -13.5 | -5.8 | -2.1 |
|---|
Chebyshev(coeffs=[[-34.86,2,-5.88e-06,-3.265e-06],[34.16,-7.945e-06,-5.53e-06,-3.07e-06],[0.00702,-1.799e-06,-1.252e-06,-6.953e-07],[-0.1091,1.757e-06,1.223e-06,6.79e-07],[-0.06486,2.055e-06,1.43e-06,7.943e-07],[-0.02389,9.672e-07,6.733e-07,3.738e-07]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 105.78
S298 (cal/mol*K) = 26.13
G298 (kcal/mol) = 97.99 |
|
|
! Library reaction: Unclassified
CH3O2(53)(+M)=H(6)+CH2O2(59)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -3.486e+01 2.000e+00 -5.880e-06 -3.265e-06 /
CHEB/ 3.416e+01 -7.945e-06 -5.530e-06 -3.070e-06 /
CHEB/ 7.020e-03 -1.799e-06 -1.252e-06 -6.953e-07 /
CHEB/ -1.091e-01 1.757e-06 1.223e-06 6.790e-07 /
CHEB/ -6.486e-02 2.055e-06 1.430e-06 7.943e-07 /
CHEB/ -2.389e-02 9.672e-07 6.733e-07 3.738e-07 /
|
| 935. |
.png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +7.8 | +9.2 | +9.5 | +9.5 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +8.5 | +10.1 | +10.5 | +10.5 |
|---|
Chebyshev(coeffs=[[7.651,1.483,-0.1259,-0.01645],[2.24,0.583,0.1154,0.002904],[-0.258,-0.04565,0.01407,0.01158],[-0.05622,-0.02666,-0.008081,-0.0005864],[-0.05391,0.0007652,0.0005107,3.856e-05],[-0.05279,0.001012,0.001133,0.0008047]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 3.97
S298 (cal/mol*K) = 33.32
G298 (kcal/mol) = -5.96 |
|
|
! Library reaction: Unclassified
C2HO3(631)(+M)=CO(14)+CHO2(125)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ 7.651e+00 1.483e+00 -1.259e-01 -1.645e-02 /
CHEB/ 2.240e+00 5.830e-01 1.154e-01 2.904e-03 /
CHEB/ -2.580e-01 -4.565e-02 1.407e-02 1.158e-02 /
CHEB/ -5.622e-02 -2.666e-02 -8.081e-03 -5.864e-04 /
CHEB/ -5.391e-02 7.652e-04 5.107e-04 3.856e-05 /
CHEB/ -5.279e-02 1.012e-03 1.133e-03 8.047e-04 /
|
| 936. |
.png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -36.4 | -13.6 | -6.3 | -2.9 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -35.4 | -12.6 | -5.3 | -1.9 |
|---|
Chebyshev(coeffs=[[-33.37,1.994,-0.003969,-0.002185],[32.85,0.007142,0.004938,0.002712],[-0.1588,-0.002452,-0.001688,-0.0009205],[-0.1786,0.0005547,0.0003788,0.0002037],[-0.1539,0.0002188,0.0001536,8.655e-05],[-0.09355,6.922e-05,4.792e-05,2.637e-05]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 105.18
S298 (cal/mol*K) = 19.19
G298 (kcal/mol) = 99.46 |
|
|
! Library reaction: Unclassified
C2HO3(631)(+M)=H(6)+C2O3(295)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -3.337e+01 1.994e+00 -3.969e-03 -2.185e-03 /
CHEB/ 3.285e+01 7.142e-03 4.938e-03 2.712e-03 /
CHEB/ -1.588e-01 -2.452e-03 -1.688e-03 -9.205e-04 /
CHEB/ -1.786e-01 5.547e-04 3.788e-04 2.037e-04 /
CHEB/ -1.539e-01 2.188e-04 1.536e-04 8.655e-05 /
CHEB/ -9.355e-02 6.922e-05 4.792e-05 2.637e-05 /
|
| 937. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -9.6 | -1.3 | +1.4 | +2.7 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -9.7 | -1.3 | +1.4 | +2.7 |
|---|
Chebyshev(coeffs=[[-2.647,-0.05987,-0.03944,-0.01989],[12.31,0.07547,0.04905,0.02411],[-0.09651,-0.01552,-0.009199,-0.003678],[-0.02223,-0.0009204,-0.001033,-0.0009175],[-0.003935,-0.0004258,-0.0002567,-0.0001107],[-0.0002935,-0.0001828,-0.0001258,-6.77e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 38.91
S298 (cal/mol*K) = 5.58
G298 (kcal/mol) = 37.24 |
|
|
! Library reaction: Unclassified
OH(8)+CHO3(309)(+M)=HO2(12)+CHO2(125)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -2.647e+00 -5.987e-02 -3.944e-02 -1.989e-02 /
CHEB/ 1.231e+01 7.547e-02 4.905e-02 2.411e-02 /
CHEB/ -9.651e-02 -1.552e-02 -9.199e-03 -3.678e-03 /
CHEB/ -2.223e-02 -9.204e-04 -1.033e-03 -9.175e-04 /
CHEB/ -3.935e-03 -4.258e-04 -2.567e-04 -1.107e-04 /
CHEB/ -2.935e-04 -1.828e-04 -1.258e-04 -6.770e-05 /
|
| 938. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -31.7 | -12.0 | -5.5 | -2.2 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -32.4 | -12.4 | -5.8 | -2.4 |
|---|
Chebyshev(coeffs=[[-23.41,-0.9336,-0.2771,0.00256],[28.99,0.5609,0.05383,-0.06539],[0.01575,0.09423,0.06026,0.002065],[-0.01634,0.00457,0.02095,0.01164],[0.01448,0.02438,0.007619,0.002567],[0.02257,0.03305,0.008471,-0.001398]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 89.16
S298 (cal/mol*K) = 5.14
G298 (kcal/mol) = 87.63 |
|
|
! Library reaction: Unclassified
CH2O(19)+CH2O3(747)(+M)=CHO3(309)+CH3O(26)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -2.341e+01 -9.336e-01 -2.771e-01 2.560e-03 /
CHEB/ 2.899e+01 5.609e-01 5.383e-02 -6.539e-02 /
CHEB/ 1.575e-02 9.423e-02 6.026e-02 2.065e-03 /
CHEB/ -1.634e-02 4.570e-03 2.095e-02 1.164e-02 /
CHEB/ 1.448e-02 2.438e-02 7.619e-03 2.567e-03 /
CHEB/ 2.257e-02 3.305e-02 8.471e-03 -1.398e-03 /
|
| 939. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -50.2 | -21.5 | -12.1 | -7.4 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -50.3 | -21.6 | -12.2 | -7.4 |
|---|
Chebyshev(coeffs=[[-40.62,-0.2775,-0.1583,-0.05869],[42.14,0.1896,0.09403,0.02132],[-0.119,-0.01517,-0.001533,0.005903],[-0.03722,-0.01006,-0.005129,-0.001038],[0.004653,0.01496,0.007681,0.001989],[0.01189,0.01849,0.01056,0.003827]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 131.83
S298 (cal/mol*K) = 5.97
G298 (kcal/mol) = 130.05 |
|
|
! Library reaction: Unclassified
CH2O(19)+CH2O3(747)(+M)=CHO2(125)+CH3O2(36)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -4.062e+01 -2.775e-01 -1.583e-01 -5.869e-02 /
CHEB/ 4.214e+01 1.896e-01 9.403e-02 2.132e-02 /
CHEB/ -1.190e-01 -1.517e-02 -1.533e-03 5.903e-03 /
CHEB/ -3.722e-02 -1.006e-02 -5.129e-03 -1.038e-03 /
CHEB/ 4.653e-03 1.496e-02 7.681e-03 1.989e-03 /
CHEB/ 1.189e-02 1.849e-02 1.056e-02 3.827e-03 /
|
| 940. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -26.6 | -10.5 | -5.0 | -2.2 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -26.6 | -10.5 | -5.0 | -2.2 |
|---|
Chebyshev(coeffs=[[-18.28,-0.0004971,-0.0003459,-0.000192],[23.51,0.0005217,0.000363,0.0002014],[0.1911,-3.057e-05,-2.123e-05,-1.175e-05],[0.05616,-2.203e-05,-1.533e-05,-8.512e-06],[0.01477,-9.088e-06,-6.327e-06,-3.514e-06],[0.004037,-2.842e-06,-1.978e-06,-1.099e-06]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 70.70
S298 (cal/mol*K) = -8.14
G298 (kcal/mol) = 73.12 |
|
|
! Library reaction: Unclassified
O2(2)+HCO(16)(+M)=H(6)+CO3(131)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -1.828e+01 -4.971e-04 -3.459e-04 -1.920e-04 /
CHEB/ 2.351e+01 5.217e-04 3.630e-04 2.014e-04 /
CHEB/ 1.911e-01 -3.057e-05 -2.123e-05 -1.175e-05 /
CHEB/ 5.616e-02 -2.203e-05 -1.533e-05 -8.512e-06 /
CHEB/ 1.477e-02 -9.088e-06 -6.327e-06 -3.514e-06 /
CHEB/ 4.037e-03 -2.842e-06 -1.978e-06 -1.099e-06 /
|
| 941. |
+ .png) |
⇔ |
+ (17).png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -101.6 | -46.5 | -27.8 | -18.3 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -101.6 | -46.5 | -27.8 | -18.3 |
|---|
Chebyshev(coeffs=[[-87.74,-9.65e-06,-6.717e-06,-3.729e-06],[80.45,-1.777e-05,-1.237e-05,-6.868e-06],[0.5721,-1.415e-05,-9.848e-06,-5.468e-06],[0.1499,-9.96e-06,-6.933e-06,-3.849e-06],[0.02712,-6.299e-06,-4.384e-06,-2.434e-06],[0.0006146,-3.602e-06,-2.507e-06,-1.392e-06]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 242.40
S298 (cal/mol*K) = 10.32
G298 (kcal/mol) = 239.33 |
|
|
! Library reaction: Unclassified
CO2(15)+CH2O(19)(+M)=CO3(131)+CH2(T)(17)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -8.774e+01 -9.650e-06 -6.717e-06 -3.729e-06 /
CHEB/ 8.045e+01 -1.777e-05 -1.237e-05 -6.868e-06 /
CHEB/ 5.721e-01 -1.415e-05 -9.848e-06 -5.468e-06 /
CHEB/ 1.499e-01 -9.960e-06 -6.933e-06 -3.849e-06 /
CHEB/ 2.712e-02 -6.299e-06 -4.384e-06 -2.434e-06 /
CHEB/ 6.146e-04 -3.602e-06 -2.507e-06 -1.392e-06 /
|
| 942. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -80.2 | -38.1 | -23.9 | -16.8 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -80.2 | -38.1 | -23.9 | -16.8 |
|---|
Chebyshev(coeffs=[[-68.5,-0.001942,-0.00135,-0.0007485],[61.8,-0.001089,-0.0007565,-0.0004187],[0.1216,-0.0002757,-0.0001914,-0.0001057],[0.04263,-3.158e-05,-2.184e-05,-1.199e-05],[0.0006975,2.162e-05,1.505e-05,8.357e-06],[-0.004202,2.302e-05,1.599e-05,8.854e-06]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 190.49
S298 (cal/mol*K) = 12.08
G298 (kcal/mol) = 186.90 |
|
|
! Library reaction: Unclassified
CO2(15)+CO2(15)(+M)=CO(14)+CO3(131)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -6.850e+01 -1.942e-03 -1.350e-03 -7.485e-04 /
CHEB/ 6.180e+01 -1.089e-03 -7.565e-04 -4.187e-04 /
CHEB/ 1.216e-01 -2.757e-04 -1.914e-04 -1.057e-04 /
CHEB/ 4.263e-02 -3.158e-05 -2.184e-05 -1.199e-05 /
CHEB/ 6.975e-04 2.162e-05 1.505e-05 8.357e-06 /
CHEB/ -4.202e-03 2.302e-05 1.599e-05 8.854e-06 /
|
| 943. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -51.4 | -22.4 | -12.7 | -7.8 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -51.4 | -22.4 | -12.7 | -7.8 |
|---|
Chebyshev(coeffs=[[-41.36,-0.0001148,-7.992e-05,-4.437e-05],[42.26,-7.925e-05,-5.516e-05,-3.062e-05],[0.1801,-3.151e-05,-2.193e-05,-1.217e-05],[0.01077,-2.458e-05,-1.711e-05,-9.495e-06],[-0.01478,-2.088e-05,-1.453e-05,-8.064e-06],[-0.009515,-1.417e-05,-9.864e-06,-5.475e-06]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 128.68
S298 (cal/mol*K) = 5.17
G298 (kcal/mol) = 127.14 |
|
|
! Library reaction: Unclassified
HO2(12)+CO2(15)(+M)=OH(8)+CO3(131)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -4.136e+01 -1.148e-04 -7.992e-05 -4.437e-05 /
CHEB/ 4.226e+01 -7.925e-05 -5.516e-05 -3.062e-05 /
CHEB/ 1.801e-01 -3.151e-05 -2.193e-05 -1.217e-05 /
CHEB/ 1.077e-02 -2.458e-05 -1.711e-05 -9.495e-06 /
CHEB/ -1.478e-02 -2.088e-05 -1.453e-05 -8.064e-06 /
CHEB/ -9.515e-03 -1.417e-05 -9.864e-06 -5.475e-06 /
|
| 944. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -27.9 | -11.3 | -5.5 | -2.6 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -27.9 | -11.3 | -5.5 | -2.6 |
|---|
Chebyshev(coeffs=[[-19.46,-0.0003897,-0.0002711,-0.0001504],[24.29,-0.0003225,-0.0002243,-0.0001244],[0.2707,-0.0002197,-0.0001528,-8.469e-05],[0.09557,-0.0001775,-0.0001234,-6.843e-05],[0.02839,-0.0001182,-8.221e-05,-4.555e-05],[0.006199,-6.152e-05,-4.275e-05,-2.368e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 72.44
S298 (cal/mol*K) = -1.42
G298 (kcal/mol) = 72.86 |
|
|
! Library reaction: Unclassified
HO2(12)+CH2CO(27)(+M)=CO3(131)+CH3(18)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -1.946e+01 -3.897e-04 -2.711e-04 -1.504e-04 /
CHEB/ 2.429e+01 -3.225e-04 -2.243e-04 -1.244e-04 /
CHEB/ 2.707e-01 -2.197e-04 -1.528e-04 -8.469e-05 /
CHEB/ 9.557e-02 -1.775e-04 -1.234e-04 -6.843e-05 /
CHEB/ 2.839e-02 -1.182e-04 -8.221e-05 -4.555e-05 /
CHEB/ 6.199e-03 -6.152e-05 -4.275e-05 -2.368e-05 /
|
| 945. |
+ .png) |
⇔ |
.png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.3 | +7.6 | +7.8 | +7.9 |
|---|
Arrhenius(A=(4.395e+10,'cm^3/(mol*s)'), n=1, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -102.74
S298 (cal/mol*K) = -28.26
G298 (kcal/mol) = -94.32 |
|
|
! Library reaction: Unclassified
H(6)+CO3(131)=CHO3(520) 4.395000e+10 1.000 0.000
|
| 946. |
.png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +9.9 | +9.8 | +9.4 | +9.0 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +10.9 | +10.6 | +10.2 | +9.7 |
|---|
Chebyshev(coeffs=[[9.656,1.83,-0.08731,-0.02529],[-0.656,-0.2126,-0.1074,-0.03023],[-0.3345,-0.1554,-0.07275,-0.01481],[-0.1949,-0.0516,-0.01678,0.003348],[-0.1065,0.01006,0.01192,0.008344],[-0.05285,0.03216,0.01871,0.005838]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = -63.19
S298 (cal/mol*K) = 22.52
G298 (kcal/mol) = -69.90 |
|
|
! Library reaction: Unclassified
CO3(131)(+M)=O(7)+CO2(15)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ 9.656e+00 1.830e+00 -8.731e-02 -2.529e-02 /
CHEB/ -6.560e-01 -2.126e-01 -1.074e-01 -3.023e-02 /
CHEB/ -3.345e-01 -1.554e-01 -7.275e-02 -1.481e-02 /
CHEB/ -1.949e-01 -5.160e-02 -1.678e-02 3.348e-03 /
CHEB/ -1.065e-01 1.006e-02 1.192e-02 8.344e-03 /
CHEB/ -5.285e-02 3.216e-02 1.871e-02 5.838e-03 /
|
| 947. |
.png) |
⇔ |
.png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +6.2 | +7.4 | +7.8 | +8.0 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +8.2 | +9.3 | +9.6 | +9.6 |
|---|
Chebyshev(coeffs=[[6.468,3.836,-0.08126,-0.02164],[1.279,-0.2816,-0.1353,-0.0324],[0.0559,-0.1771,-0.07669,-0.01094],[-0.05763,-0.07415,-0.02296,0.005109],[-0.04896,-0.007245,0.00729,0.009744],[-0.03054,0.02096,0.01586,0.006746]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = -66.60
S298 (cal/mol*K) = -5.78
G298 (kcal/mol) = -64.88 |
|
|
! Library reaction: Unclassified
CO3(131)(+M)=CO3(1196)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ 6.468e+00 3.836e+00 -8.126e-02 -2.164e-02 /
CHEB/ 1.279e+00 -2.816e-01 -1.353e-01 -3.240e-02 /
CHEB/ 5.590e-02 -1.771e-01 -7.669e-02 -1.094e-02 /
CHEB/ -5.763e-02 -7.415e-02 -2.296e-02 5.109e-03 /
CHEB/ -4.896e-02 -7.245e-03 7.290e-03 9.744e-03 /
CHEB/ -3.054e-02 2.096e-02 1.586e-02 6.746e-03 /
|
| 948. |
.png) |
⇔ |
.png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +6.3 | +7.9 | +8.4 | +8.5 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +8.3 | +9.7 | +10.1 | +10.2 |
|---|
Chebyshev(coeffs=[[6.579,3.843,-0.07918,-0.02207],[1.782,-0.2687,-0.1315,-0.03331],[0.06527,-0.1669,-0.07403,-0.0119],[-0.08084,-0.06704,-0.02141,0.004228],[-0.05983,-0.002884,0.008032,0.009101],[-0.04979,0.02336,0.01616,0.006395]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = -40.20
S298 (cal/mol*K) = -2.53
G298 (kcal/mol) = -39.45 |
|
|
! Library reaction: Unclassified
CO3(131)(+M)=CO3(268)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ 6.579e+00 3.843e+00 -7.918e-02 -2.207e-02 /
CHEB/ 1.782e+00 -2.687e-01 -1.315e-01 -3.331e-02 /
CHEB/ 6.527e-02 -1.669e-01 -7.403e-02 -1.190e-02 /
CHEB/ -8.084e-02 -6.704e-02 -2.141e-02 4.228e-03 /
CHEB/ -5.983e-02 -2.884e-03 8.032e-03 9.101e-03 /
CHEB/ -4.979e-02 2.336e-02 1.616e-02 6.395e-03 /
|
| 949. |
+ .png) |
⇔ |
.png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +2.0 | +3.8 | +4.1 | +4.0 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +3.0 | +4.8 | +5.1 | +5.0 |
|---|
Chebyshev(coeffs=[[8.388,1.964,-0.02271,-0.01067],[1.788,-0.056,-0.03514,-0.01614],[0.03071,-0.02333,-0.01385,-0.0056],[-0.2146,0.003675,0.003284,0.002441],[-0.1264,0.01451,0.009554,0.00481],[-0.04067,0.01275,0.007751,0.003309]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = -40.95
S298 (cal/mol*K) = -32.46
G298 (kcal/mol) = -31.27 |
|
|
! Library reaction: Unclassified
O(7)+CO2(213)(+M)=CO3(131)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ 8.388e+00 1.964e+00 -2.271e-02 -1.067e-02 /
CHEB/ 1.788e+00 -5.600e-02 -3.514e-02 -1.614e-02 /
CHEB/ 3.071e-02 -2.333e-02 -1.385e-02 -5.600e-03 /
CHEB/ -2.146e-01 3.675e-03 3.284e-03 2.441e-03 /
CHEB/ -1.264e-01 1.451e-02 9.554e-03 4.810e-03 /
CHEB/ -4.067e-02 1.275e-02 7.751e-03 3.309e-03 /
|
| 950. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +5.4 | +6.1 | +6.1 | +5.9 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +5.4 | +6.1 | +6.1 | +5.9 |
|---|
Chebyshev(coeffs=[[11.47,-0.02614,-0.009669,0.0002461],[0.6405,0.04014,0.01437,-0.0008621],[-0.1259,-0.01709,-0.005411,0.001022],[-0.1477,0.002029,0.0001017,-0.0005927],[-0.07594,0.001447,0.0006987,0.0001068],[-0.02804,-0.0004162,-9.318e-05,7.119e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = -86.61
S298 (cal/mol*K) = -17.25
G298 (kcal/mol) = -81.47 |
|
|
! Library reaction: Unclassified
H(6)+C2O2(813)(+M)=CO(14)+HCO(16)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ 1.147e+01 -2.614e-02 -9.669e-03 2.461e-04 /
CHEB/ 6.405e-01 4.014e-02 1.437e-02 -8.621e-04 /
CHEB/ -1.259e-01 -1.709e-02 -5.411e-03 1.022e-03 /
CHEB/ -1.477e-01 2.029e-03 1.017e-04 -5.927e-04 /
CHEB/ -7.594e-02 1.447e-03 6.987e-04 1.068e-04 /
CHEB/ -2.804e-02 -4.162e-04 -9.318e-05 7.119e-05 /
|
| 951. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +6.5 | +6.6 | +6.2 | +5.8 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +6.5 | +6.6 | +6.2 | +5.8 |
|---|
Chebyshev(coeffs=[[12.27,-0.007397,-0.005119,-0.002816],[-0.1146,0.008126,0.005612,0.003075],[-0.3159,-0.00268,-0.001841,-0.0009997],[-0.1952,0.0006614,0.0004512,0.0002421],[-0.09065,0.0004023,0.0002813,0.0001573],[-0.03568,0.0002264,0.000157,8.66e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = -96.82
S298 (cal/mol*K) = -27.23
G298 (kcal/mol) = -88.71 |
|
|
! Library reaction: Unclassified
OH(8)+C2O2(813)(+M)=CO(14)+CHO2(125)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ 1.227e+01 -7.397e-03 -5.119e-03 -2.816e-03 /
CHEB/ -1.146e-01 8.126e-03 5.612e-03 3.075e-03 /
CHEB/ -3.159e-01 -2.680e-03 -1.841e-03 -9.997e-04 /
CHEB/ -1.952e-01 6.614e-04 4.512e-04 2.421e-04 /
CHEB/ -9.065e-02 4.023e-04 2.813e-04 1.573e-04 /
CHEB/ -3.568e-02 2.264e-04 1.570e-04 8.660e-05 /
|
| 952. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +6.8 | +5.5 | +4.5 | +3.8 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +6.8 | +5.5 | +4.5 | +3.8 |
|---|
Chebyshev(coeffs=[[12.05,-0.006748,-0.004678,-0.00258],[-1.759,-0.0006023,-0.0004175,-0.0002302],[-0.7442,0.003836,0.002651,0.001455],[-0.2422,-2.181e-05,-1.514e-05,-8.359e-06],[-0.08618,-0.00122,-0.0008404,-0.0004587],[-0.04287,-0.000136,-9.375e-05,-5.123e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = -94.11
S298 (cal/mol*K) = -20.89
G298 (kcal/mol) = -87.88 |
|
|
! Library reaction: Unclassified
O(7)+C2O2(813)(+M)=CO(14)+CO2(213)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ 1.205e+01 -6.748e-03 -4.678e-03 -2.580e-03 /
CHEB/ -1.759e+00 -6.023e-04 -4.175e-04 -2.302e-04 /
CHEB/ -7.442e-01 3.836e-03 2.651e-03 1.455e-03 /
CHEB/ -2.422e-01 -2.181e-05 -1.514e-05 -8.359e-06 /
CHEB/ -8.618e-02 -1.220e-03 -8.404e-04 -4.587e-04 /
CHEB/ -4.287e-02 -1.360e-04 -9.375e-05 -5.123e-05 /
|
| 953. |
+ .png) |
⇔ |
.png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +4.0 | +2.2 | +1.2 | +0.5 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +5.0 | +3.2 | +2.2 | +1.5 |
|---|
Chebyshev(coeffs=[[9.068,1.993,-0.00494,-0.002725],[-2.035,-0.0003508,-0.0002423,-0.0001328],[-0.7852,0.003857,0.002665,0.001463],[-0.1364,-8.774e-05,-6.098e-05,-3.378e-05],[-0.01331,-0.001249,-0.0008606,-0.0004698],[-0.01902,-0.000133,-9.16e-05,-5e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = -115.46
S298 (cal/mol*K) = -53.46
G298 (kcal/mol) = -99.53 |
|
|
! Library reaction: Unclassified
O(7)+C2O2(813)(+M)=C2O3(1082)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ 9.068e+00 1.993e+00 -4.940e-03 -2.725e-03 /
CHEB/ -2.035e+00 -3.508e-04 -2.423e-04 -1.328e-04 /
CHEB/ -7.852e-01 3.857e-03 2.665e-03 1.463e-03 /
CHEB/ -1.364e-01 -8.774e-05 -6.098e-05 -3.378e-05 /
CHEB/ -1.331e-02 -1.249e-03 -8.606e-04 -4.698e-04 /
CHEB/ -1.902e-02 -1.330e-04 -9.160e-05 -5.000e-05 /
|
| 954. |
+ .png) |
⇔ |
.png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +3.5 | +1.7 | +0.4 | -0.5 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +4.5 | +2.7 | +1.4 | +0.5 |
|---|
Chebyshev(coeffs=[[8.518,1.993,-0.004928,-0.002719],[-2.408,-0.000324,-0.0002237,-0.0001226],[-0.8816,0.00386,0.002668,0.001464],[-0.2869,-8.402e-05,-5.84e-05,-3.235e-05],[-0.09984,-0.001244,-0.000857,-0.0004679],[-0.04724,-0.0001306,-9.001e-05,-4.913e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = -95.95
S298 (cal/mol*K) = -53.95
G298 (kcal/mol) = -79.87 |
|
|
! Library reaction: Unclassified
O(7)+C2O2(813)(+M)=C2O3(290)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ 8.518e+00 1.993e+00 -4.928e-03 -2.719e-03 /
CHEB/ -2.408e+00 -3.240e-04 -2.237e-04 -1.226e-04 /
CHEB/ -8.816e-01 3.860e-03 2.668e-03 1.464e-03 /
CHEB/ -2.869e-01 -8.402e-05 -5.840e-05 -3.235e-05 /
CHEB/ -9.984e-02 -1.244e-03 -8.570e-04 -4.679e-04 /
CHEB/ -4.724e-02 -1.306e-04 -9.001e-05 -4.913e-05 /
|
| 955. |
+ .png) |
⇔ |
.png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +1.9 | +0.8 | -0.2 | -0.9 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +2.9 | +1.8 | +0.8 | +0.1 |
|---|
Chebyshev(coeffs=[[7.139,1.993,-0.004677,-0.002579],[-1.509,-0.0005962,-0.0004133,-0.0002279],[-0.7057,0.003842,0.002656,0.001457],[-0.2545,-1.78e-05,-1.235e-05,-6.823e-06],[-0.06176,-0.001218,-0.0008388,-0.0004578],[-0.01497,-0.0001344,-9.267e-05,-5.063e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = -98.42
S298 (cal/mol*K) = -63.31
G298 (kcal/mol) = -79.55 |
|
|
! Library reaction: Unclassified
O(7)+C2O2(813)(+M)=C2O3(295)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ 7.139e+00 1.993e+00 -4.677e-03 -2.579e-03 /
CHEB/ -1.509e+00 -5.962e-04 -4.133e-04 -2.279e-04 /
CHEB/ -7.057e-01 3.842e-03 2.656e-03 1.457e-03 /
CHEB/ -2.545e-01 -1.780e-05 -1.235e-05 -6.823e-06 /
CHEB/ -6.176e-02 -1.218e-03 -8.388e-04 -4.578e-04 /
CHEB/ -1.497e-02 -1.344e-04 -9.267e-05 -5.063e-05 /
|
| 956. |
+ .png) |
⇔ |
.png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +0.8 | +1.4 | +1.5 | +1.3 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +1.8 | +2.4 | +2.5 | +2.3 |
|---|
Chebyshev(coeffs=[[6.946,1.974,-0.009754,0.000253],[0.4567,0.04046,0.01447,-0.0008786],[-0.02109,-0.01714,-0.005415,0.001035],[-0.1318,0.001973,7.587e-05,-0.0005961],[-0.1105,0.001469,0.000705,0.0001046],[-0.07118,-0.0004082,-8.874e-05,7.241e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = -85.31
S298 (cal/mol*K) = -50.86
G298 (kcal/mol) = -70.16 |
|
|
! Library reaction: Unclassified
H(6)+C2O2(813)(+M)=C2HO2(133)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ 6.946e+00 1.974e+00 -9.754e-03 2.530e-04 /
CHEB/ 4.567e-01 4.046e-02 1.447e-02 -8.786e-04 /
CHEB/ -2.109e-02 -1.714e-02 -5.415e-03 1.035e-03 /
CHEB/ -1.318e-01 1.973e-03 7.587e-05 -5.961e-04 /
CHEB/ -1.105e-01 1.469e-03 7.050e-04 1.046e-04 /
CHEB/ -7.118e-02 -4.082e-04 -8.874e-05 7.241e-05 /
|
| 957. |
+ .png) |
⇔ |
.png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +3.0 | +3.0 | +2.7 | +2.3 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +4.0 | +4.0 | +3.7 | +3.3 |
|---|
Chebyshev(coeffs=[[8.947,1.993,-0.005122,-0.002818],[-0.4991,0.008122,0.005609,0.003073],[-0.1967,-0.002681,-0.001841,-0.001],[-0.1897,0.0006621,0.0004516,0.0002423],[-0.1577,0.0004036,0.0002822,0.0001577],[-0.101,0.0002277,0.0001579,8.713e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = -100.79
S298 (cal/mol*K) = -60.55
G298 (kcal/mol) = -82.74 |
|
|
! Library reaction: Unclassified
OH(8)+C2O2(813)(+M)=C2HO3(631)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ 8.947e+00 1.993e+00 -5.122e-03 -2.818e-03 /
CHEB/ -4.991e-01 8.122e-03 5.609e-03 3.073e-03 /
CHEB/ -1.967e-01 -2.681e-03 -1.841e-03 -1.000e-03 /
CHEB/ -1.897e-01 6.621e-04 4.516e-04 2.423e-04 /
CHEB/ -1.577e-01 4.036e-04 2.822e-04 1.577e-04 /
CHEB/ -1.010e-01 2.277e-04 1.579e-04 8.713e-05 /
|
| 958. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.4 | +6.2 | +6.5 | +6.6 |
|---|
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(3.733,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -33.45
S298 (cal/mol*K) = 24.56
G298 (kcal/mol) = -40.77 |
|
|
! Library reaction: Unclassified
OH(8)+C2HO2(133)=H2O(3)+C2O2(813) 1.000000e+13 0.000 3.733
|
| 959. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +3.9 | +5.7 | +6.3 | +6.6 |
|---|
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(8.093,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -17.49
S298 (cal/mol*K) = 28.91
G298 (kcal/mol) = -26.11 |
|
|
! Library reaction: Unclassified
O(7)+C2HO2(133)=OH(8)+C2O2(813) 3.000000e+13 0.000 8.093
|
| 960. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +2.3 | +4.8 | +5.6 | +6.0 |
|---|
Arrhenius(A=(1.81e+13,'cm^3/(mol*s)'), n=-0, Ea=(11.294,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -18.89
S298 (cal/mol*K) = 27.25
G298 (kcal/mol) = -27.02 |
|
|
! Library reaction: Unclassified
H(6)+C2HO2(133)=H2(9)+C2O2(813) 1.810000e+13 -0.000 11.294
|
| 961. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -3.7 | -1.6 | -0.7 | -0.1 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -3.7 | -1.6 | -0.7 | -0.1 |
|---|
Chebyshev(coeffs=[[2.825,-0.004866,-0.003369,-0.001854],[2.999,0.00715,0.004947,0.002719],[0.3222,-0.002802,-0.001932,-0.001056],[0.08604,0.000502,0.0003419,0.0001829],[0.03162,7.009e-05,5.072e-05,2.993e-05],[0.01308,-5.314e-05,-3.714e-05,-2.076e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 4.39
S298 (cal/mol*K) = -41.36
G298 (kcal/mol) = 16.71 |
|
|
! Library reaction: Unclassified
OH(8)+C2O2(813)(+M)=H(6)+C2O3(295)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ 2.825e+00 -4.866e-03 -3.369e-03 -1.854e-03 /
CHEB/ 2.999e+00 7.150e-03 4.947e-03 2.719e-03 /
CHEB/ 3.222e-01 -2.802e-03 -1.932e-03 -1.056e-03 /
CHEB/ 8.604e-02 5.020e-04 3.419e-04 1.829e-04 /
CHEB/ 3.162e-02 7.009e-05 5.072e-05 2.993e-05 /
CHEB/ 1.308e-02 -5.314e-05 -3.714e-05 -2.076e-05 /
|
| 962. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -12.2 | -5.0 | -2.6 | -1.4 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -12.2 | -5.0 | -2.6 | -1.4 |
|---|
Chebyshev(coeffs=[[-5.195,-6.007e-07,-4.176e-07,-2.314e-07],[10.48,6.483e-07,4.506e-07,2.496e-07],[0.04247,-1.07e-07,-7.429e-08,-4.109e-08],[0.01601,1.29e-08,8.994e-09,5.01e-09],[0.006986,1.183e-08,8.232e-09,4.566e-09],[0.003676,6.49e-09,4.514e-09,2.503e-09]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 31.77
S298 (cal/mol*K) = -20.67
G298 (kcal/mol) = 37.93 |
|
|
! Library reaction: Unclassified
H(6)+C2O2(813)(+M)=O(7)+HCCO(20)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -5.195e+00 -6.007e-07 -4.176e-07 -2.314e-07 /
CHEB/ 1.048e+01 6.483e-07 4.506e-07 2.496e-07 /
CHEB/ 4.247e-02 -1.070e-07 -7.429e-08 -4.109e-08 /
CHEB/ 1.601e-02 1.290e-08 8.994e-09 5.010e-09 /
CHEB/ 6.986e-03 1.183e-08 8.232e-09 4.566e-09 /
CHEB/ 3.676e-03 6.490e-09 4.514e-09 2.503e-09 /
|
| 963. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -50.0 | -23.5 | -14.8 | -10.3 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -50.0 | -23.5 | -14.8 | -10.3 |
|---|
Chebyshev(coeffs=[[-40.75,-0.0009909,-0.0006884,-0.000381],[39.31,0.0009476,0.0006587,0.0003649],[-0.2718,0.0002773,0.0001922,0.0001059],[0.04345,-0.0001445,-0.0001005,-5.57e-05],[0.06634,-0.0001193,-8.266e-05,-4.558e-05],[0.02719,-1.039e-05,-7.132e-06,-3.867e-06]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 104.13
S298 (cal/mol*K) = 9.94
G298 (kcal/mol) = 101.17 |
|
|
! Library reaction: Unclassified
CO2(15)+C2O2(813)(+M)=CO2(213)+C2O2(813)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -4.075e+01 -9.909e-04 -6.884e-04 -3.810e-04 /
CHEB/ 3.931e+01 9.476e-04 6.587e-04 3.649e-04 /
CHEB/ -2.718e-01 2.773e-04 1.922e-04 1.059e-04 /
CHEB/ 4.345e-02 -1.445e-04 -1.005e-04 -5.570e-05 /
CHEB/ 6.634e-02 -1.193e-04 -8.266e-05 -4.558e-05 /
CHEB/ 2.719e-02 -1.039e-05 -7.132e-06 -3.867e-06 /
DUPLICATE
|
| 964. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -15.3 | -6.4 | -3.4 | -2.0 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -15.3 | -6.4 | -3.4 | -2.0 |
|---|
Chebyshev(coeffs=[[-8.041,-0.02085,-0.01434,-0.007795],[12.88,0.0162,0.01107,0.005957],[0.07932,0.001264,0.0009083,0.0005303],[-0.02803,0.0005197,0.0003615,0.0002004],[-0.02443,8.142e-05,5.8e-05,3.342e-05],[-0.01223,-4.43e-05,-3.004e-05,-1.595e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 31.36
S298 (cal/mol*K) = -19.35
G298 (kcal/mol) = 37.13 |
|
|
! Library reaction: Unclassified
CO2(15)+C2O2(813)(+M)=CO(14)+C2O3(290)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -8.041e+00 -2.085e-02 -1.434e-02 -7.795e-03 /
CHEB/ 1.288e+01 1.620e-02 1.107e-02 5.957e-03 /
CHEB/ 7.932e-02 1.264e-03 9.083e-04 5.303e-04 /
CHEB/ -2.803e-02 5.197e-04 3.615e-04 2.004e-04 /
CHEB/ -2.443e-02 8.142e-05 5.800e-05 3.342e-05 /
CHEB/ -1.223e-02 -4.430e-05 -3.004e-05 -1.595e-05 /
|
| 965. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -20.6 | -12.0 | -9.0 | -7.6 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -20.6 | -12.0 | -9.0 | -7.6 |
|---|
Chebyshev(coeffs=[[-13.28,-0.02126,-0.01461,-0.007945],[12.4,0.01586,0.01083,0.005824],[0.173,0.001201,0.0008641,0.0005052],[0.004396,0.000612,0.0004246,0.0002344],[-0.02457,0.0001802,0.0001262,7.076e-05],[-0.01255,1.074e-05,8.159e-06,5.157e-06]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 28.89
S298 (cal/mol*K) = -28.71
G298 (kcal/mol) = 37.45 |
|
|
! Library reaction: Unclassified
CO2(15)+C2O2(813)(+M)=CO(14)+C2O3(295)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -1.328e+01 -2.126e-02 -1.461e-02 -7.945e-03 /
CHEB/ 1.240e+01 1.586e-02 1.083e-02 5.824e-03 /
CHEB/ 1.730e-01 1.201e-03 8.641e-04 5.052e-04 /
CHEB/ 4.396e-03 6.120e-04 4.246e-04 2.344e-04 /
CHEB/ -2.457e-02 1.802e-04 1.262e-04 7.076e-05 /
CHEB/ -1.255e-02 1.074e-05 8.159e-06 5.157e-06 /
DUPLICATE
|
| 966. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -40.2 | -16.4 | -8.5 | -4.8 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -40.2 | -16.4 | -8.5 | -4.8 |
|---|
Chebyshev(coeffs=[[-30.91,-0.009371,-0.006482,-0.003562],[34.44,0.009096,0.006277,0.003436],[0.03673,-0.0003351,-0.0002178,-0.0001069],[-0.1198,9.373e-05,6.366e-05,3.392e-05],[-0.1073,1.371e-06,1.086e-06,7.219e-07],[-0.06596,-3.483e-05,-2.418e-05,-1.336e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 104.13
S298 (cal/mol*K) = 9.94
G298 (kcal/mol) = 101.17 |
|
|
! Library reaction: Unclassified
CO2(15)+C2O2(813)(+M)=CO2(213)+C2O2(813)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -3.091e+01 -9.371e-03 -6.482e-03 -3.562e-03 /
CHEB/ 3.444e+01 9.096e-03 6.277e-03 3.436e-03 /
CHEB/ 3.673e-02 -3.351e-04 -2.178e-04 -1.069e-04 /
CHEB/ -1.198e-01 9.373e-05 6.366e-05 3.392e-05 /
CHEB/ -1.073e-01 1.371e-06 1.086e-06 7.219e-07 /
CHEB/ -6.596e-02 -3.483e-05 -2.418e-05 -1.336e-05 /
DUPLICATE
|
| 967. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -39.3 | -16.4 | -9.5 | -6.3 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -39.3 | -16.4 | -9.5 | -6.3 |
|---|
Chebyshev(coeffs=[[-30.85,-0.01451,-0.009999,-0.005457],[33.51,0.01421,0.009767,0.005311],[-0.7541,0.001301,0.0009162,0.0005182],[-0.3424,-0.0008612,-0.0005907,-0.00032],[-0.1169,-0.0003866,-0.0002686,-0.0001486],[-0.03379,-3.238e-05,-2.31e-05,-1.334e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 104.13
S298 (cal/mol*K) = 9.94
G298 (kcal/mol) = 101.17 |
|
|
! Library reaction: Unclassified
CO2(15)+C2O2(813)(+M)=CO2(213)+C2O2(813)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -3.085e+01 -1.451e-02 -9.999e-03 -5.457e-03 /
CHEB/ 3.351e+01 1.421e-02 9.767e-03 5.311e-03 /
CHEB/ -7.541e-01 1.301e-03 9.162e-04 5.182e-04 /
CHEB/ -3.424e-01 -8.612e-04 -5.907e-04 -3.200e-04 /
CHEB/ -1.169e-01 -3.866e-04 -2.686e-04 -1.486e-04 /
CHEB/ -3.379e-02 -3.238e-05 -2.310e-05 -1.334e-05 /
DUPLICATE
|
| 968. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -17.8 | -8.3 | -5.1 | -3.5 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -17.9 | -8.3 | -5.1 | -3.5 |
|---|
Chebyshev(coeffs=[[-10.36,-0.02365,-0.01622,-0.00879],[13.64,0.01944,0.01325,0.0071],[0.2395,0.001872,0.001342,0.0007799],[0.00103,0.0008348,0.0005804,0.0003217],[-0.0365,0.0001165,8.388e-05,4.912e-05],[-0.02086,-0.0001553,-0.0001057,-5.644e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 28.89
S298 (cal/mol*K) = -28.71
G298 (kcal/mol) = 37.45 |
|
|
! Library reaction: Unclassified
CO2(15)+C2O2(813)(+M)=CO(14)+C2O3(295)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -1.036e+01 -2.365e-02 -1.622e-02 -8.790e-03 /
CHEB/ 1.364e+01 1.944e-02 1.325e-02 7.100e-03 /
CHEB/ 2.395e-01 1.872e-03 1.342e-03 7.799e-04 /
CHEB/ 1.030e-03 8.348e-04 5.804e-04 3.217e-04 /
CHEB/ -3.650e-02 1.165e-04 8.388e-05 4.912e-05 /
CHEB/ -2.086e-02 -1.553e-04 -1.057e-04 -5.644e-05 /
DUPLICATE
|
| 969. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -37.8 | -15.0 | -8.0 | -4.8 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -37.8 | -15.0 | -8.0 | -4.8 |
|---|
Chebyshev(coeffs=[[-29.09,-0.01964,-0.01349,-0.007327],[33.02,0.01871,0.0128,0.006904],[-0.5162,0.001611,0.001156,0.0006737],[-0.3393,-7.177e-05,-4.513e-05,-2.062e-05],[-0.1643,-0.0005806,-0.0004002,-0.0002187],[-0.06149,-0.0003722,-0.0002582,-0.0001426]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 104.13
S298 (cal/mol*K) = 9.94
G298 (kcal/mol) = 101.17 |
|
|
! Library reaction: Unclassified
CO2(15)+C2O2(813)(+M)=CO2(213)+C2O2(813)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -2.909e+01 -1.964e-02 -1.349e-02 -7.327e-03 /
CHEB/ 3.302e+01 1.871e-02 1.280e-02 6.904e-03 /
CHEB/ -5.162e-01 1.611e-03 1.156e-03 6.737e-04 /
CHEB/ -3.393e-01 -7.177e-05 -4.513e-05 -2.062e-05 /
CHEB/ -1.643e-01 -5.806e-04 -4.002e-04 -2.187e-04 /
CHEB/ -6.149e-02 -3.722e-04 -2.582e-04 -1.426e-04 /
DUPLICATE
|
| 970. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +1.4 | +3.9 | +4.8 | +5.4 |
|---|
Arrhenius(A=(2.01675e+07,'cm^3/(mol*s)'), n=1.538, Ea=(9.244,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -19.67
S298 (cal/mol*K) = 21.55
G298 (kcal/mol) = -26.09 |
|
|
! Library reaction: Unclassified
CH3(18)+C2HO2(133)=CH4(1)+C2O2(813) 2.016750e+07 1.538 9.244
|
| 971. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.6 | +5.8 | +5.9 | +6.0 |
|---|
Arrhenius(A=(9.661e+09,'cm^3/(mol*s)'), n=0.617, Ea=(0.039,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -25.13
S298 (cal/mol*K) = 20.01
G298 (kcal/mol) = -31.09 |
|
|
! Library reaction: Unclassified
C2HO2(133)+C2H3(28)=C2O2(813)+C2H4(29) 9.661000e+09 0.617 0.039
|
| 972. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.7 | +5.8 | +5.9 | +6.0 |
|---|
Arrhenius(A=(9.661e+09,'cm^3/(mol*s)'), n=0.617, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -48.02
S298 (cal/mol*K) = 20.48
G298 (kcal/mol) = -54.12 |
|
|
! Library reaction: Unclassified
C2H(21)+C2HO2(133)=C2O2(813)+C2H2(22) 9.661000e+09 0.617 0.000
|
| 973. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.0 | +5.6 | +5.6 | +5.6 |
|---|
Arrhenius(A=(1.35925e+18,'cm^3/(mol*s)'), n=-1.804, Ea=(5.258,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -37.76
S298 (cal/mol*K) = -6.92
G298 (kcal/mol) = -35.70 |
|
|
! Library reaction: Unclassified
C2H2O(128)+C3H3(635)=HCCO(20)+C3H4(718) 1.359246e+18 -1.804 5.258
|
| 974. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.8 | +6.0 | +6.1 | +6.1 |
|---|
Arrhenius(A=(2.55852e+10,'cm^3/(mol*s)'), n=0.526, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -35.51
S298 (cal/mol*K) = -5.15
G298 (kcal/mol) = -33.97 |
|
|
! Library reaction: Unclassified
C2H2O(171)+C3H3(635)=HCCO(20)+C3H4(718) 2.558520e+10 0.526 0.000
|
| 975. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +4.5 | +4.9 | +5.0 | +5.1 |
|---|
Arrhenius(A=(2.04e+11,'cm^3/(mol*s)'), n=0, Ea=(1.806,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -21.85
S298 (cal/mol*K) = -0.12
G298 (kcal/mol) = -21.82 |
|
|
! Library reaction: Unclassified
CHO3(309)+CH2O(19)=HCO(16)+CH2O3(747) 2.040000e+11 0.000 1.806
|
| 976. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.6 | +7.2 | +7.6 | +7.8 |
|---|
Arrhenius(A=(3.06608e+07,'cm^3/(mol*s)'), n=1.91, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -103.79
S298 (cal/mol*K) = -0.84
G298 (kcal/mol) = -103.54 |
|
|
! Library reaction: Unclassified
CHO2(125)+C2O3(295)=CO2(15)+C2HO3(631) 3.066080e+07 1.910 0.000
|
| 977. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.9 | +6.1 | +6.2 | +6.3 |
|---|
Arrhenius(A=(2.17548e+10,'cm^3/(mol*s)'), n=0.59, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -116.92
S298 (cal/mol*K) = -1.02
G298 (kcal/mol) = -116.61 |
|
|
! Library reaction: Unclassified
CHO2(121)+C2O3(295)=CO2(15)+C2HO3(631) 2.175480e+10 0.590 0.000
|
| 978. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.5 | +7.1 | +7.4 | +7.6 |
|---|
Arrhenius(A=(6.18224e+07,'cm^3/(mol*s)'), n=1.757, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -94.29
S298 (cal/mol*K) = -7.82
G298 (kcal/mol) = -91.96 |
|
|
! Library reaction: Unclassified
CO2(213)+CH3O2(749)=CHO2(125)+CH2O2(77) 6.182240e+07 1.757 0.000
|
| 979. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.5 | +7.1 | +7.4 | +7.6 |
|---|
Arrhenius(A=(6.18224e+07,'cm^3/(mol*s)'), n=1.757, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -103.33
S298 (cal/mol*K) = -5.88
G298 (kcal/mol) = -101.57 |
|
|
! Library reaction: Unclassified
CO2(213)+CH3O2(53)=CHO2(125)+CH2O2(77) 6.182240e+07 1.757 0.000
|
| 980. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +3.8 | +4.9 | +5.6 | +6.0 |
|---|
Arrhenius(A=(0.731774,'cm^3/(mol*s)'), n=3.685, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -13.13
S298 (cal/mol*K) = -0.18
G298 (kcal/mol) = -13.08 |
|
|
! Library reaction: Unclassified
CHO2(121)+CH2O2(77)=CHO2(125)+CH2O2(77) 7.317740e-01 3.685 0.000
|
| 981. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -43.7 | -18.3 | -9.4 | -4.7 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -43.7 | -18.3 | -9.4 | -4.7 |
|---|
Chebyshev(coeffs=[[-33.83,-0.0003907,-0.0002719,-0.0001509],[37.09,-8.162e-05,-5.677e-05,-3.148e-05],[0.6316,4.767e-05,3.317e-05,1.841e-05],[0.1953,2.937e-05,2.043e-05,1.133e-05],[0.05066,1.026e-05,7.136e-06,3.959e-06],[0.004283,4.547e-06,3.167e-06,1.76e-06]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 107.05
S298 (cal/mol*K) = 1.62
G298 (kcal/mol) = 106.56 |
|
|
! Library reaction: Unclassified
CO2(15)+CH2O(19)(+M)=H(6)+C2HO3(230)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -3.383e+01 -3.907e-04 -2.719e-04 -1.509e-04 /
CHEB/ 3.709e+01 -8.162e-05 -5.677e-05 -3.148e-05 /
CHEB/ 6.316e-01 4.767e-05 3.317e-05 1.841e-05 /
CHEB/ 1.953e-01 2.937e-05 2.043e-05 1.133e-05 /
CHEB/ 5.066e-02 1.026e-05 7.136e-06 3.959e-06 /
CHEB/ 4.283e-03 4.547e-06 3.167e-06 1.760e-06 /
|
| 982. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -45.6 | -17.4 | -8.1 | -3.5 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -45.8 | -17.5 | -8.1 | -3.5 |
|---|
Chebyshev(coeffs=[[-36,-0.1915,-0.1156,-0.04888],[41.32,0.1581,0.08845,0.03061],[-0.02054,-0.002512,0.002293,0.004529],[-0.06268,-0.0168,-0.009969,-0.003955],[-0.03505,-0.008021,-0.005458,-0.002891],[-0.01519,-0.0005477,-0.0006022,-0.0005302]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 128.18
S298 (cal/mol*K) = 10.98
G298 (kcal/mol) = 124.91 |
|
|
! Library reaction: Unclassified
CO2(15)+CH2O2(77)(+M)=OH(8)+C2HO3(230)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -3.600e+01 -1.915e-01 -1.156e-01 -4.888e-02 /
CHEB/ 4.132e+01 1.581e-01 8.845e-02 3.061e-02 /
CHEB/ -2.054e-02 -2.512e-03 2.293e-03 4.529e-03 /
CHEB/ -6.268e-02 -1.680e-02 -9.969e-03 -3.955e-03 /
CHEB/ -3.505e-02 -8.021e-03 -5.458e-03 -2.891e-03 /
CHEB/ -1.519e-02 -5.477e-04 -6.022e-04 -5.302e-04 /
DUPLICATE
|
| 983. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -45.6 | -17.5 | -8.1 | -3.5 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -45.7 | -17.5 | -8.1 | -3.5 |
|---|
Chebyshev(coeffs=[[-36,-0.1767,-0.1075,-0.04625],[41.31,0.1544,0.08801,0.03213],[-0.03495,-0.002034,0.002361,0.004397],[-0.05208,-0.01567,-0.009428,-0.003879],[-0.03645,-0.006942,-0.004819,-0.002642],[-0.01891,-4.433e-05,-0.0002618,-0.0003516]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 128.18
S298 (cal/mol*K) = 10.98
G298 (kcal/mol) = 124.91 |
|
|
! Library reaction: Unclassified
CO2(15)+CH2O2(77)(+M)=OH(8)+C2HO3(230)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -3.600e+01 -1.767e-01 -1.075e-01 -4.625e-02 /
CHEB/ 4.131e+01 1.544e-01 8.801e-02 3.213e-02 /
CHEB/ -3.495e-02 -2.034e-03 2.361e-03 4.397e-03 /
CHEB/ -5.208e-02 -1.567e-02 -9.428e-03 -3.879e-03 /
CHEB/ -3.645e-02 -6.942e-03 -4.819e-03 -2.642e-03 /
CHEB/ -1.891e-02 -4.433e-05 -2.618e-04 -3.516e-04 /
DUPLICATE
|
| 984. |
.png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +8.0 | +9.2 | +9.5 | +9.5 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +8.6 | +10.1 | +10.4 | +10.5 |
|---|
Chebyshev(coeffs=[[7.79,1.403,-0.1848,-0.01926],[1.964,0.5734,0.1224,-0.01873],[-0.1962,-0.00811,0.03425,0.01745],[-0.05594,-0.01188,-0.00138,0.004704],[-0.0513,0.007849,0.003439,0.001486],[-0.04346,0.00542,0.004244,0.002063]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = -18.74
S298 (cal/mol*K) = 27.12
G298 (kcal/mol) = -26.82 |
|
|
! Library reaction: Unclassified
C2HO3(230)(+M)=CO2(15)+HCO(16)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ 7.790e+00 1.403e+00 -1.848e-01 -1.926e-02 /
CHEB/ 1.964e+00 5.734e-01 1.224e-01 -1.873e-02 /
CHEB/ -1.962e-01 -8.110e-03 3.425e-02 1.745e-02 /
CHEB/ -5.594e-02 -1.188e-02 -1.380e-03 4.704e-03 /
CHEB/ -5.130e-02 7.849e-03 3.439e-03 1.486e-03 /
CHEB/ -4.346e-02 5.420e-03 4.244e-03 2.063e-03 /
|
| 985. |
.png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +2.1 | +4.6 | +5.2 | +5.3 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +3.0 | +5.5 | +6.2 | +6.3 |
|---|
Chebyshev(coeffs=[[2.188,1.739,-0.1462,-0.05192],[3.525,0.2277,0.1128,0.02632],[-0.1784,-0.0248,-0.003328,0.008271],[-0.09674,0.006688,0.002337,-4.993e-06],[-0.08323,0.01377,0.007966,0.002904],[-0.0583,0.007365,0.004923,0.002523]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 8.68
S298 (cal/mol*K) = 29.97
G298 (kcal/mol) = -0.25 |
|
|
! Library reaction: Unclassified
C2HO3(230)(+M)=CO(14)+CHO2(121)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ 2.188e+00 1.739e+00 -1.462e-01 -5.192e-02 /
CHEB/ 3.525e+00 2.277e-01 1.128e-01 2.632e-02 /
CHEB/ -1.784e-01 -2.480e-02 -3.328e-03 8.271e-03 /
CHEB/ -9.674e-02 6.688e-03 2.337e-03 -4.993e-06 /
CHEB/ -8.323e-02 1.377e-02 7.966e-03 2.904e-03 /
CHEB/ -5.830e-02 7.365e-03 4.923e-03 2.523e-03 /
|
| 986. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -22.4 | -10.8 | -6.7 | -4.5 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -22.4 | -10.8 | -6.7 | -4.6 |
|---|
Chebyshev(coeffs=[[-14.61,-0.05999,-0.04024,-0.02097],[16.92,0.04146,0.02699,0.0133],[0.3223,-0.01484,-0.009398,-0.004381],[0.09656,0.003928,0.002422,0.001065],[0.03182,0.005364,0.003659,0.001962],[0.01105,0.003882,0.002626,0.00139]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = -13.13
S298 (cal/mol*K) = -0.18
G298 (kcal/mol) = -13.08 |
|
|
! Library reaction: Unclassified
CO(14)+CHO2(121)(+M)=CO(14)+CHO2(125)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -1.461e+01 -5.999e-02 -4.024e-02 -2.097e-02 /
CHEB/ 1.692e+01 4.146e-02 2.699e-02 1.330e-02 /
CHEB/ 3.223e-01 -1.484e-02 -9.398e-03 -4.381e-03 /
CHEB/ 9.656e-02 3.928e-03 2.422e-03 1.065e-03 /
CHEB/ 3.182e-02 5.364e-03 3.659e-03 1.962e-03 /
CHEB/ 1.105e-02 3.882e-03 2.626e-03 1.390e-03 /
|
| 987. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -29.4 | -12.6 | -7.0 | -4.2 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -29.5 | -12.6 | -7.0 | -4.2 |
|---|
Chebyshev(coeffs=[[-21.24,-0.0504,-0.03406,-0.01798],[24.7,0.03155,0.02079,0.01048],[-0.02853,-0.01207,-0.007804,-0.003795],[-0.02053,0.003349,0.00213,0.001001],[-0.01361,0.004908,0.003345,0.001791],[-0.007802,0.003685,0.002497,0.001325]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 76.70
S298 (cal/mol*K) = 7.09
G298 (kcal/mol) = 74.59 |
|
|
! Library reaction: Unclassified
CO(14)+CHO2(121)(+M)=CO2(213)+HCO(16)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -2.124e+01 -5.040e-02 -3.406e-02 -1.798e-02 /
CHEB/ 2.470e+01 3.155e-02 2.079e-02 1.048e-02 /
CHEB/ -2.853e-02 -1.207e-02 -7.804e-03 -3.795e-03 /
CHEB/ -2.053e-02 3.349e-03 2.130e-03 1.001e-03 /
CHEB/ -1.361e-02 4.908e-03 3.345e-03 1.791e-03 /
CHEB/ -7.802e-03 3.685e-03 2.497e-03 1.325e-03 /
|
| 988. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -38.6 | -19.0 | -12.6 | -9.5 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -38.6 | -19.0 | -12.6 | -9.5 |
|---|
Chebyshev(coeffs=[[-30.05,-0.04394,-0.02981,-0.01585],[28.62,0.02793,0.01855,0.009496],[-0.1148,-0.009604,-0.006251,-0.003079],[-0.07433,0.003238,0.002104,0.001033],[-0.04003,0.004502,0.003075,0.001653],[-0.01959,0.003262,0.00222,0.001187]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 90.55
S298 (cal/mol*K) = -4.95
G298 (kcal/mol) = 92.03 |
|
|
! Library reaction: Unclassified
CO(14)+CHO2(121)(+M)=H(6)+C2O3(290)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -3.005e+01 -4.394e-02 -2.981e-02 -1.585e-02 /
CHEB/ 2.862e+01 2.793e-02 1.855e-02 9.496e-03 /
CHEB/ -1.148e-01 -9.604e-03 -6.251e-03 -3.079e-03 /
CHEB/ -7.433e-02 3.238e-03 2.104e-03 1.033e-03 /
CHEB/ -4.003e-02 4.502e-03 3.075e-03 1.653e-03 /
CHEB/ -1.959e-02 3.262e-03 2.220e-03 1.187e-03 /
|
| 989. |
.png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -16.2 | -3.2 | +1.4 | +3.6 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -15.2 | -2.2 | +2.3 | +4.6 |
|---|
Chebyshev(coeffs=[[-14.23,1.94,-0.04021,-0.02095],[18.83,0.04154,0.02704,0.01333],[0.2856,-0.01479,-0.009364,-0.004363],[0.04456,0.003957,0.002441,0.001076],[-0.04347,0.005376,0.003668,0.001967],[-0.04674,0.003884,0.002629,0.001392]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = -4.45
S298 (cal/mol*K) = 29.78
G298 (kcal/mol) = -13.32 |
|
|
! Library reaction: Unclassified
C2HO3(230)(+M)=CO(14)+CHO2(125)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -1.423e+01 1.940e+00 -4.021e-02 -2.095e-02 /
CHEB/ 1.883e+01 4.154e-02 2.704e-02 1.333e-02 /
CHEB/ 2.856e-01 -1.479e-02 -9.364e-03 -4.363e-03 /
CHEB/ 4.456e-02 3.957e-03 2.441e-03 1.076e-03 /
CHEB/ -4.347e-02 5.376e-03 3.668e-03 1.967e-03 /
CHEB/ -4.674e-02 3.884e-03 2.629e-03 1.392e-03 /
|
| 990. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -34.2 | -14.0 | -6.9 | -3.3 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -34.3 | -14.0 | -6.9 | -3.3 |
|---|
Chebyshev(coeffs=[[-25.27,-0.04946,-0.03343,-0.01765],[29.67,0.03264,0.02154,0.01089],[0.382,-0.01134,-0.00731,-0.003532],[0.1496,0.003657,0.002343,0.00112],[0.0485,0.004935,0.003369,0.00181],[0.01318,0.003581,0.002432,0.001296]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 89.83
S298 (cal/mol*K) = 7.27
G298 (kcal/mol) = 87.67 |
|
|
! Library reaction: Unclassified
CO(14)+CHO2(125)(+M)=CO2(213)+HCO(16)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -2.527e+01 -4.946e-02 -3.343e-02 -1.765e-02 /
CHEB/ 2.967e+01 3.264e-02 2.154e-02 1.089e-02 /
CHEB/ 3.820e-01 -1.134e-02 -7.310e-03 -3.532e-03 /
CHEB/ 1.496e-01 3.657e-03 2.343e-03 1.120e-03 /
CHEB/ 4.850e-02 4.935e-03 3.369e-03 1.810e-03 /
CHEB/ 1.318e-02 3.581e-03 2.432e-03 1.296e-03 /
|
| 991. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -42.3 | -19.5 | -11.7 | -7.7 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -42.4 | -19.5 | -11.7 | -7.8 |
|---|
Chebyshev(coeffs=[[-33.14,-0.0429,-0.0291,-0.01547],[33.48,0.02909,0.01935,0.00993],[0.2112,-0.008887,-0.005764,-0.002818],[0.05549,0.003461,0.002261,0.001121],[0.009422,0.004401,0.003011,0.001624],[-0.0007075,0.003033,0.002069,0.001111]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 103.68
S298 (cal/mol*K) = -4.77
G298 (kcal/mol) = 105.10 |
|
|
! Library reaction: Unclassified
CO(14)+CHO2(125)(+M)=H(6)+C2O3(290)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -3.314e+01 -4.290e-02 -2.910e-02 -1.547e-02 /
CHEB/ 3.348e+01 2.909e-02 1.935e-02 9.930e-03 /
CHEB/ 2.112e-01 -8.887e-03 -5.764e-03 -2.818e-03 /
CHEB/ 5.549e-02 3.461e-03 2.261e-03 1.121e-03 /
CHEB/ 9.422e-03 4.401e-03 3.011e-03 1.624e-03 /
CHEB/ -7.075e-04 3.033e-03 2.069e-03 1.111e-03 /
|
| 992. |
.png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -23.2 | -4.9 | +1.1 | +3.9 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -22.2 | -3.9 | +2.1 | +4.9 |
|---|
Chebyshev(coeffs=[[-20.82,1.95,-0.03403,-0.01797],[26.62,0.03162,0.02083,0.01051],[-0.06791,-0.01202,-0.00777,-0.003776],[-0.07586,0.003378,0.002149,0.001012],[-0.09125,0.00492,0.003353,0.001796],[-0.06692,0.003688,0.002499,0.001326]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 85.39
S298 (cal/mol*K) = 37.06
G298 (kcal/mol) = 74.34 |
|
|
! Library reaction: Unclassified
C2HO3(230)(+M)=CO2(213)+HCO(16)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -2.082e+01 1.950e+00 -3.403e-02 -1.797e-02 /
CHEB/ 2.662e+01 3.162e-02 2.083e-02 1.051e-02 /
CHEB/ -6.791e-02 -1.202e-02 -7.770e-03 -3.776e-03 /
CHEB/ -7.586e-02 3.378e-03 2.149e-03 1.012e-03 /
CHEB/ -9.125e-02 4.920e-03 3.353e-03 1.796e-03 /
CHEB/ -6.692e-02 3.688e-03 2.499e-03 1.326e-03 /
|
| 993. |
.png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -32.3 | -11.2 | -4.4 | -1.2 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -31.3 | -10.3 | -3.4 | -0.3 |
|---|
Chebyshev(coeffs=[[-29.58,1.956,-0.02975,-0.01581],[30.56,0.02805,0.01863,0.00954],[-0.1479,-0.009522,-0.006195,-0.003049],[-0.1276,0.003276,0.00213,0.001048],[-0.117,0.004508,0.003079,0.001656],[-0.0785,0.003252,0.002214,0.001184]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 99.24
S298 (cal/mol*K) = 25.01
G298 (kcal/mol) = 91.78 |
|
|
! Library reaction: Unclassified
C2HO3(230)(+M)=H(6)+C2O3(290)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -2.958e+01 1.956e+00 -2.975e-02 -1.581e-02 /
CHEB/ 3.056e+01 2.805e-02 1.863e-02 9.540e-03 /
CHEB/ -1.479e-01 -9.522e-03 -6.195e-03 -3.049e-03 /
CHEB/ -1.276e-01 3.276e-03 2.130e-03 1.048e-03 /
CHEB/ -1.170e-01 4.508e-03 3.079e-03 1.656e-03 /
CHEB/ -7.850e-02 3.252e-03 2.214e-03 1.184e-03 /
|
| 994. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -26.6 | -8.9 | -2.9 | +0.1 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -26.6 | -8.9 | -2.9 | +0.1 |
|---|
Chebyshev(coeffs=[[-18.2,-0.001142,-0.0007946,-0.0004407],[25.98,0.0006039,0.0004199,0.0002327],[0.07746,-0.0004642,-0.0003227,-0.0001788],[0.02126,-4.936e-05,-3.441e-05,-1.916e-05],[0.00474,3.032e-05,2.111e-05,1.173e-05],[0.0004717,5.733e-05,3.988e-05,2.212e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 80.49
S298 (cal/mol*K) = 2.92
G298 (kcal/mol) = 79.61 |
|
|
! Library reaction: Unclassified
CO(14)+CH2OH(32)(+M)=OH(8)+C2H2O(128)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -1.820e+01 -1.142e-03 -7.946e-04 -4.407e-04 /
CHEB/ 2.598e+01 6.039e-04 4.199e-04 2.327e-04 /
CHEB/ 7.746e-02 -4.642e-04 -3.227e-04 -1.788e-04 /
CHEB/ 2.126e-02 -4.936e-05 -3.441e-05 -1.916e-05 /
CHEB/ 4.740e-03 3.032e-05 2.111e-05 1.173e-05 /
CHEB/ 4.717e-04 5.733e-05 3.988e-05 2.212e-05 /
|
| 995. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -42.3 | -17.9 | -9.5 | -5.0 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -42.3 | -17.9 | -9.5 | -5.0 |
|---|
Chebyshev(coeffs=[[-33.15,-0.002838,-0.001954,-0.001065],[36.51,0.002214,0.00154,0.0008539],[0.01909,0.001595,0.001082,0.0005754],[0.1838,-0.0002923,-0.0002135,-0.0001276],[0.125,-0.0009116,-0.0006193,-0.0003301],[0.0359,-0.0002516,-0.0001621,-7.825e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 97.05
S298 (cal/mol*K) = 32.69
G298 (kcal/mol) = 87.31 |
|
|
! Library reaction: Unclassified
CO2(15)+C2HO2(133)(+M)=CHO2(121)+C2O2(813)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -3.315e+01 -2.838e-03 -1.954e-03 -1.065e-03 /
CHEB/ 3.651e+01 2.214e-03 1.540e-03 8.539e-04 /
CHEB/ 1.909e-02 1.595e-03 1.082e-03 5.754e-04 /
CHEB/ 1.838e-01 -2.923e-04 -2.135e-04 -1.276e-04 /
CHEB/ 1.250e-01 -9.116e-04 -6.193e-04 -3.301e-04 /
CHEB/ 3.590e-02 -2.516e-04 -1.621e-04 -7.825e-05 /
|
| 996. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -27.2 | -9.1 | -3.5 | -0.8 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -27.3 | -9.1 | -3.5 | -0.8 |
|---|
Chebyshev(coeffs=[[-19.31,-0.1449,-0.08188,-0.02983],[26.8,0.1257,0.07385,0.02908],[-0.552,0.02013,0.009828,0.002129],[-0.1761,-0.003899,-0.002502,-0.00113],[-0.05236,-0.0006067,-0.0005494,-0.0003253],[-0.01493,0.0009431,0.0001725,-0.0001808]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 83.92
S298 (cal/mol*K) = 32.51
G298 (kcal/mol) = 74.24 |
|
|
! Library reaction: Unclassified
CO2(15)+C2HO2(133)(+M)=CHO2(125)+C2O2(813)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -1.931e+01 -1.449e-01 -8.188e-02 -2.983e-02 /
CHEB/ 2.680e+01 1.257e-01 7.385e-02 2.908e-02 /
CHEB/ -5.520e-01 2.013e-02 9.828e-03 2.129e-03 /
CHEB/ -1.761e-01 -3.899e-03 -2.502e-03 -1.130e-03 /
CHEB/ -5.236e-02 -6.067e-04 -5.494e-04 -3.253e-04 /
CHEB/ -1.493e-02 9.431e-04 1.725e-04 -1.808e-04 /
|
| 997. |
.png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -1.2 | +5.6 | +7.4 | +8.1 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -1.1 | +6.1 | +8.1 | +8.9 |
|---|
Chebyshev(coeffs=[[-0.8062,0.7771,-0.1505,0.01555],[9.919,0.7742,-0.006719,-0.03098],[-0.4707,0.2446,0.05415,-0.007033],[-0.2015,0.03567,0.03042,0.004785],[-0.06252,-0.01622,0.008002,0.00327],[-0.009779,-0.01486,-0.001618,0.0006704]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = -8.30
S298 (cal/mol*K) = 37.67
G298 (kcal/mol) = -19.53 |
|
|
! Library reaction: Unclassified
C2HO2(812)(+M)=CO(14)+HCO(16)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -8.062e-01 7.771e-01 -1.505e-01 1.555e-02 /
CHEB/ 9.919e+00 7.742e-01 -6.719e-03 -3.098e-02 /
CHEB/ -4.707e-01 2.446e-01 5.415e-02 -7.033e-03 /
CHEB/ -2.015e-01 3.567e-02 3.042e-02 4.785e-03 /
CHEB/ -6.252e-02 -1.622e-02 8.002e-03 3.270e-03 /
CHEB/ -9.779e-03 -1.486e-02 -1.618e-03 6.704e-04 /
|
| 998. |
.png) |
⇔ |
.png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -5.6 | +1.2 | +3.0 | +3.7 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -4.5 | +2.7 | +4.7 | +5.5 |
|---|
Chebyshev(coeffs=[[-5.121,2.76,-0.1513,0.01623],[9.703,0.7584,-0.01117,-0.0304],[-0.3817,0.2431,0.05155,-0.007575],[-0.1938,0.0378,0.03025,0.004295],[-0.1016,-0.01463,0.008648,0.003159],[-0.05544,-0.01416,-0.001148,0.000736]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = -7.00
S298 (cal/mol*K) = 4.06
G298 (kcal/mol) = -8.21 |
|
|
! Library reaction: Unclassified
C2HO2(812)(+M)=C2HO2(133)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -5.121e+00 2.760e+00 -1.513e-01 1.623e-02 /
CHEB/ 9.703e+00 7.584e-01 -1.117e-02 -3.040e-02 /
CHEB/ -3.817e-01 2.431e-01 5.155e-02 -7.575e-03 /
CHEB/ -1.938e-01 3.780e-02 3.025e-02 4.295e-03 /
CHEB/ -1.016e-01 -1.463e-02 8.648e-03 3.159e-03 /
CHEB/ -5.544e-02 -1.416e-02 -1.148e-03 7.360e-04 /
|
| 999. |
+ .png) |
⇔ |
.png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +0.1 | +0.2 | -0.0 | -0.2 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +1.1 | +1.2 | +1.0 | +0.8 |
|---|
Chebyshev(coeffs=[[5.937,1.957,-0.02125,-0.006119],[0.08783,0.05593,0.0253,0.005124],[-0.2681,-0.0178,-0.005887,0.0007846],[-0.1474,0.001628,-0.0001918,-0.0007667],[-0.04015,0.00119,0.0005278,1.696e-05],[0.0003321,-0.0006469,-0.0002513,-1.423e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = -78.31
S298 (cal/mol*K) = -54.92
G298 (kcal/mol) = -61.94 |
|
|
! Library reaction: Unclassified
H(6)+C2O2(813)(+M)=C2HO2(812)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ 5.937e+00 1.957e+00 -2.125e-02 -6.119e-03 /
CHEB/ 8.783e-02 5.593e-02 2.530e-02 5.124e-03 /
CHEB/ -2.681e-01 -1.780e-02 -5.887e-03 7.846e-04 /
CHEB/ -1.474e-01 1.628e-03 -1.918e-04 -7.667e-04 /
CHEB/ -4.015e-02 1.190e-03 5.278e-04 1.696e-05 /
CHEB/ 3.321e-04 -6.469e-04 -2.513e-04 -1.423e-05 /
|
| 1000. |
+ .png) |
⇔ |
.png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -33.3 | -15.6 | -9.5 | -6.6 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -32.3 | -14.7 | -8.6 | -5.7 |
|---|
Chebyshev(coeffs=[[-24.65,1.891,-0.07165,-0.03612],[25.43,0.06693,0.04228,0.01964],[0.3419,-0.02239,-0.01361,-0.00581],[0.03291,0.003465,0.001944,0.0006712],[-0.08164,0.00897,0.005874,0.002924],[-0.08509,0.007292,0.004793,0.002406]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 10.33
S298 (cal/mol*K) = -30.65
G298 (kcal/mol) = 19.46 |
|
|
! Library reaction: Unclassified
CO2(15)+HCO(16)(+M)=C2HO3(631)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -2.465e+01 1.891e+00 -7.165e-02 -3.612e-02 /
CHEB/ 2.543e+01 6.693e-02 4.228e-02 1.964e-02 /
CHEB/ 3.419e-01 -2.239e-02 -1.361e-02 -5.810e-03 /
CHEB/ 3.291e-02 3.465e-03 1.944e-03 6.712e-04 /
CHEB/ -8.164e-02 8.970e-03 5.874e-03 2.924e-03 /
CHEB/ -8.509e-02 7.292e-03 4.793e-03 2.406e-03 /
|
| 1001. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -51.0 | -22.5 | -12.9 | -8.1 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -51.0 | -22.5 | -12.9 | -8.1 |
|---|
Chebyshev(coeffs=[[-41.17,-0.01418,-0.009798,-0.005372],[41.82,0.005529,0.0038,0.002066],[0.07443,-0.002587,-0.001769,-0.0009528],[-0.007293,0.0009402,0.0006436,0.0003475],[-0.008587,0.001831,0.001261,0.0006879],[-0.01022,0.001801,0.001239,0.000674]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 128.61
S298 (cal/mol*K) = 0.99
G298 (kcal/mol) = 128.32 |
|
|
! Library reaction: Unclassified
CO2(15)+HCO(16)(+M)=O(7)+C2HO2(133)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -4.117e+01 -1.418e-02 -9.798e-03 -5.372e-03 /
CHEB/ 4.182e+01 5.529e-03 3.800e-03 2.066e-03 /
CHEB/ 7.443e-02 -2.587e-03 -1.769e-03 -9.528e-04 /
CHEB/ -7.293e-03 9.402e-04 6.436e-04 3.475e-04 /
CHEB/ -8.587e-03 1.831e-03 1.261e-03 6.879e-04 /
CHEB/ -1.022e-02 1.801e-03 1.239e-03 6.740e-04 /
|
| 1002. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -37.1 | -14.3 | -6.8 | -3.2 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -37.2 | -14.3 | -6.8 | -3.2 |
|---|
Chebyshev(coeffs=[[-28.19,-0.04304,-0.02928,-0.01564],[33.38,0.01483,0.009908,0.005126],[-0.09391,-0.008779,-0.0058,-0.00294],[-0.06213,0.001955,0.00128,0.0006369],[-0.02917,0.00511,0.00344,0.001804],[-0.01738,0.005151,0.003453,0.001797]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 104.13
S298 (cal/mol*K) = 9.94
G298 (kcal/mol) = 101.17 |
|
|
! Library reaction: Unclassified
CO2(15)+HCO(16)(+M)=CO2(213)+HCO(16)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -2.819e+01 -4.304e-02 -2.928e-02 -1.564e-02 /
CHEB/ 3.338e+01 1.483e-02 9.908e-03 5.126e-03 /
CHEB/ -9.391e-02 -8.779e-03 -5.800e-03 -2.940e-03 /
CHEB/ -6.213e-02 1.955e-03 1.280e-03 6.369e-04 /
CHEB/ -2.917e-02 5.110e-03 3.440e-03 1.804e-03 /
CHEB/ -1.738e-02 5.151e-03 3.453e-03 1.797e-03 /
DUPLICATE
|
| 1003. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -46.9 | -20.6 | -11.6 | -7.1 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -46.9 | -20.6 | -11.6 | -7.1 |
|---|
Chebyshev(coeffs=[[-37.12,-0.02284,-0.0157,-0.008536],[38.37,0.01036,0.007062,0.003782],[0.353,-0.004193,-0.00283,-0.001491],[0.05853,0.00143,0.0009671,0.0005111],[-0.001234,0.002722,0.001864,0.001008],[-0.008928,0.002676,0.001829,0.0009843]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 115.51
S298 (cal/mol*K) = -11.46
G298 (kcal/mol) = 118.92 |
|
|
! Library reaction: Unclassified
CO2(15)+HCO(16)(+M)=H(6)+C2O3(295)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -3.712e+01 -2.284e-02 -1.570e-02 -8.536e-03 /
CHEB/ 3.837e+01 1.036e-02 7.062e-03 3.782e-03 /
CHEB/ 3.530e-01 -4.193e-03 -2.830e-03 -1.491e-03 /
CHEB/ 5.853e-02 1.430e-03 9.671e-04 5.111e-04 /
CHEB/ -1.234e-03 2.722e-03 1.864e-03 1.008e-03 /
CHEB/ -8.928e-03 2.676e-03 1.829e-03 9.843e-04 /
|
| 1004. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -40.1 | -15.4 | -7.4 | -3.5 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -40.1 | -15.4 | -7.4 | -3.6 |
|---|
Chebyshev(coeffs=[[-30.92,-0.03815,-0.02618,-0.01419],[36,0.01749,0.01195,0.00643],[-0.1543,-0.01049,-0.007095,-0.003753],[-0.1632,0.001524,0.001015,0.0005221],[-0.07466,0.004011,0.002731,0.001461],[-0.03129,0.00418,0.002832,0.001502]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 111.12
S298 (cal/mol*K) = 29.90
G298 (kcal/mol) = 102.21 |
|
|
! Library reaction: Unclassified
CO2(15)+HCO(16)(+M)=OH(8)+C2O2(813)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -3.092e+01 -3.815e-02 -2.618e-02 -1.419e-02 /
CHEB/ 3.600e+01 1.749e-02 1.195e-02 6.430e-03 /
CHEB/ -1.543e-01 -1.049e-02 -7.095e-03 -3.753e-03 /
CHEB/ -1.632e-01 1.524e-03 1.015e-03 5.221e-04 /
CHEB/ -7.466e-02 4.011e-03 2.731e-03 1.461e-03 /
CHEB/ -3.129e-02 4.180e-03 2.832e-03 1.502e-03 /
|
| 1005. |
.png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -41.0 | -17.6 | -10.0 | -6.4 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -40.0 | -16.6 | -9.0 | -5.4 |
|---|
Chebyshev(coeffs=[[-38.18,1.995,-0.003796,-0.002096],[34.48,0.004632,0.003208,0.001767],[-0.3527,2.016e-05,1.724e-05,1.25e-05],[-0.1271,-6.178e-05,-4.29e-05,-2.372e-05],[-0.02158,-8.993e-05,-6.253e-05,-3.466e-05],[0.003613,-0.0001049,-7.285e-05,-4.031e-05]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 110.08
S298 (cal/mol*K) = 34.25
G298 (kcal/mol) = 99.87 |
|
|
! Library reaction: Unclassified
C2HO2(812)(+M)=O(7)+HCCO(20)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -3.818e+01 1.995e+00 -3.796e-03 -2.096e-03 /
CHEB/ 3.448e+01 4.632e-03 3.208e-03 1.767e-03 /
CHEB/ -3.527e-01 2.016e-05 1.724e-05 1.250e-05 /
CHEB/ -1.271e-01 -6.178e-05 -4.290e-05 -2.372e-05 /
CHEB/ -2.158e-02 -8.993e-05 -6.253e-05 -3.466e-05 /
CHEB/ 3.613e-03 -1.049e-04 -7.285e-05 -4.031e-05 /
|
| 1006. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -10.8 | -1.8 | +0.9 | +2.2 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -11.6 | -2.1 | +0.8 | +2.1 |
|---|
Chebyshev(coeffs=[[-3.826,-1.073,-0.1662,0.01515],[12.94,0.9076,0.0219,-0.04917],[-0.0537,0.1971,0.09269,-0.006353],[-0.127,-0.03786,0.03151,0.01646],[-0.0566,-0.05103,-0.007887,0.008763],[-0.0113,-0.01844,-0.01157,-0.0005818]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 37.93
S298 (cal/mol*K) = 1.22
G298 (kcal/mol) = 37.57 |
|
|
! Library reaction: Unclassified
HO2(12)+CH2O2(77)(+M)=O2(2)+CH3O2(749)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -3.826e+00 -1.073e+00 -1.662e-01 1.515e-02 /
CHEB/ 1.294e+01 9.076e-01 2.190e-02 -4.917e-02 /
CHEB/ -5.370e-02 1.971e-01 9.269e-02 -6.353e-03 /
CHEB/ -1.270e-01 -3.786e-02 3.151e-02 1.646e-02 /
CHEB/ -5.660e-02 -5.103e-02 -7.887e-03 8.763e-03 /
CHEB/ -1.130e-02 -1.844e-02 -1.157e-02 -5.818e-04 /
|
| 1007. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -13.7 | -4.3 | -1.2 | +0.3 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -14.5 | -4.5 | -1.3 | +0.3 |
|---|
Chebyshev(coeffs=[[-6.639,-0.9395,-0.1826,0.01449],[13.78,0.8812,0.07494,-0.05254],[0.1102,0.1377,0.09625,0.007547],[-0.04383,-0.06364,0.01555,0.02003],[-0.01722,-0.05187,-0.01732,0.005058],[0.001625,-0.01239,-0.01237,-0.003678]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = -49.83
S298 (cal/mol*K) = -6.32
G298 (kcal/mol) = -47.95 |
|
|
! Library reaction: Unclassified
HO2(12)+CH2O2(77)(+M)=OH(8)+CH2O3(747)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -6.639e+00 -9.395e-01 -1.826e-01 1.449e-02 /
CHEB/ 1.378e+01 8.812e-01 7.494e-02 -5.254e-02 /
CHEB/ 1.102e-01 1.377e-01 9.625e-02 7.547e-03 /
CHEB/ -4.383e-02 -6.364e-02 1.555e-02 2.003e-02 /
CHEB/ -1.722e-02 -5.187e-02 -1.732e-02 5.058e-03 /
CHEB/ 1.625e-03 -1.239e-02 -1.237e-02 -3.678e-03 /
|
| 1008. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.2 | +6.8 | +7.1 | +7.3 |
|---|
Arrhenius(A=(3.09112e+07,'cm^3/(mol*s)'), n=1.757, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -75.44
S298 (cal/mol*K) = -6.94
G298 (kcal/mol) = -73.37 |
|
|
! Library reaction: Unclassified
CO2(213)+CH2OH(32)=CHO2(125)+CH2O(19) 3.091120e+07 1.757 0.000
|
| 1009. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.7 | +7.2 | +7.5 | +7.8 |
|---|
Arrhenius(A=(9.27336e+07,'cm^3/(mol*s)'), n=1.757, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -84.53
S298 (cal/mol*K) = -4.58
G298 (kcal/mol) = -83.16 |
|
|
! Library reaction: Unclassified
CO2(213)+CH3O(26)=CHO2(125)+CH2O(19) 9.273360e+07 1.757 0.000
|
| 1010. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +8.5 | +7.5 | +6.9 | +6.5 |
|---|
Arrhenius(A=(2.48e+23,'cm^3/(mol*s)'), n=-3.29, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -89.49
S298 (cal/mol*K) = 1.83
G298 (kcal/mol) = -90.04 |
|
|
! Library reaction: Unclassified
HCO(16)+C2O3(295)=CO(14)+C2HO3(631) 2.480000e+23 -3.290 0.000
|
| 1011. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.9 | +7.9 | +7.9 | +7.9 |
|---|
Arrhenius(A=(7.23e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -122.20
S298 (cal/mol*K) = -11.77
G298 (kcal/mol) = -118.69 |
|
|
! Library reaction: Unclassified
OH(8)+S(1029)=H2O(3)+CH2O3(747) 7.230000e+13 0.000 0.000
|
| 1012. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.8 | +7.8 | +7.8 | +7.8 |
|---|
Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -107.64
S298 (cal/mol*K) = -9.08
G298 (kcal/mol) = -104.94 |
|
|
! Library reaction: Unclassified
H(6)+S(1029)=H2(9)+CH2O3(747) 6.000000e+13 0.000 0.000
|
| 1013. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +8.4 | +8.4 | +8.4 | +8.4 |
|---|
Arrhenius(A=(2.547e+14,'cm^3/(mol*s)'), n=-0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -108.41
S298 (cal/mol*K) = -14.78
G298 (kcal/mol) = -104.01 |
|
|
! Library reaction: Unclassified
CH3(18)+S(1029)=CH2O3(747)+CH4(1) 2.547000e+14 -0.000 0.000
|
| 1014. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +8.4 | +8.4 | +8.4 | +8.4 |
|---|
Arrhenius(A=(2.712e+14,'cm^3/(mol*s)'), n=-0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -106.24
S298 (cal/mol*K) = -7.43
G298 (kcal/mol) = -104.03 |
|
|
! Library reaction: Unclassified
O(7)+S(1029)=OH(8)+CH2O3(747) 2.712000e+14 -0.000 0.000
|
| 1015. |
.png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +6.2 | +8.7 | +9.4 | +9.5 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +6.3 | +9.1 | +10.1 | +10.4 |
|---|
Chebyshev(coeffs=[[6.549,0.6369,-0.09247,0.00559],[3.099,0.8664,-0.04883,-0.01569],[0.06921,0.3582,0.04557,-0.01169],[-0.1194,0.09891,0.04054,0.002038],[-0.08989,0.003518,0.01686,0.004745],[-0.03325,-0.02431,0.003437,0.002751]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = -3.44
S298 (cal/mol*K) = 14.53
G298 (kcal/mol) = -7.77 |
|
|
! Library reaction: Unclassified
S(1029)(+M)=H(6)+CH2O3(747)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ 6.549e+00 6.369e-01 -9.247e-02 5.590e-03 /
CHEB/ 3.099e+00 8.664e-01 -4.883e-02 -1.569e-02 /
CHEB/ 6.921e-02 3.582e-01 4.557e-02 -1.169e-02 /
CHEB/ -1.194e-01 9.891e-02 4.054e-02 2.038e-03 /
CHEB/ -8.989e-02 3.518e-03 1.686e-02 4.745e-03 /
CHEB/ -3.325e-02 -2.431e-02 3.437e-03 2.751e-03 /
|
| 1016. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.6 | +7.6 | +7.6 | +7.6 |
|---|
Arrhenius(A=(3.60999e+13,'cm^3/(mol*s)'), n=-0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -136.77
S298 (cal/mol*K) = -15.85
G298 (kcal/mol) = -132.04 |
|
|
! Library reaction: Unclassified
S(1029)+C2H(21)=CH2O3(747)+C2H2(22) 3.609990e+13 -0.000 0.000
|
| 1017. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +8.0 | +8.0 | +8.0 | +8.0 |
|---|
Arrhenius(A=(9.03e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -113.88
S298 (cal/mol*K) = -16.32
G298 (kcal/mol) = -109.01 |
|
|
! Library reaction: Unclassified
S(1029)+C2H3(28)=CH2O3(747)+C2H4(29) 9.030000e+13 0.000 0.000
|
| 1018. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.1 | +7.7 | +8.0 | +8.3 |
|---|
Arrhenius(A=(9.19824e+07,'cm^3/(mol*s)'), n=1.91, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -115.80
S298 (cal/mol*K) = -13.77
G298 (kcal/mol) = -111.69 |
|
|
! Library reaction: Unclassified
CHO2(121)+S(1029)=CH2O2(77)+CH2O3(747) 9.198240e+07 1.910 0.000
|
| 1019. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.2 | +7.2 | +7.2 | +7.2 |
|---|
Arrhenius(A=(1.446e+13,'cm^3/(mol*s)'), n=-0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -102.67
S298 (cal/mol*K) = -13.59
G298 (kcal/mol) = -98.62 |
|
|
! Library reaction: Unclassified
CHO2(125)+S(1029)=CH2O2(77)+CH2O3(747) 1.446000e+13 -0.000 0.000
|
| 1020. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +8.7 | +8.7 | +8.7 | +8.7 |
|---|
Arrhenius(A=(5.43e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -91.74
S298 (cal/mol*K) = -14.21
G298 (kcal/mol) = -87.51 |
|
|
! Library reaction: Unclassified
HCO(16)+S(1029)=CH2O(19)+CH2O3(747) 5.430000e+14 0.000 0.000
|
| 1021. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.1 | +7.7 | +8.0 | +8.3 |
|---|
Arrhenius(A=(9.19824e+07,'cm^3/(mol*s)'), n=1.91, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -113.59
S298 (cal/mol*K) = -14.33
G298 (kcal/mol) = -109.32 |
|
|
! Library reaction: Unclassified
CHO3(309)+S(1029)=CH2O3(747)+CH2O3(747) 9.198240e+07 1.910 0.000
|
| 1022. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -4.0 | +1.2 | +3.0 | +4.0 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -4.4 | +0.9 | +2.7 | +3.7 |
|---|
Chebyshev(coeffs=[[2.425,-0.666,-0.3279,-0.08154],[7.754,0.2238,0.08957,0.009325],[0.07415,-0.05395,-0.01549,0.003407],[0.05109,0.00481,-0.00111,-0.002698],[0.01584,0.02533,0.007848,-0.002455],[-0.002109,0.01169,0.004211,-0.0006801]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 22.51
S298 (cal/mol*K) = 4.70
G298 (kcal/mol) = 21.11 |
|
|
! Library reaction: Unclassified
CH3(18)+C3H3(635)(+M)=C2H3(28)+C2H3(28)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ 2.425e+00 -6.660e-01 -3.279e-01 -8.154e-02 /
CHEB/ 7.754e+00 2.238e-01 8.957e-02 9.325e-03 /
CHEB/ 7.415e-02 -5.395e-02 -1.549e-02 3.407e-03 /
CHEB/ 5.109e-02 4.810e-03 -1.110e-03 -2.698e-03 /
CHEB/ 1.584e-02 2.533e-02 7.848e-03 -2.455e-03 /
CHEB/ -2.109e-03 1.169e-02 4.211e-03 -6.801e-04 /
|
| 1023. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -27.6 | -11.7 | -6.1 | -3.2 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -27.6 | -11.7 | -6.1 | -3.2 |
|---|
Chebyshev(coeffs=[[-19.25,-0.01082,-0.007479,-0.004104],[23.31,0.009702,0.006681,0.003644],[0.3337,-0.001971,-0.001346,-0.0007243],[0.1184,-0.001088,-0.0007565,-0.000419],[0.04016,-0.0001533,-0.0001078,-6.086e-05],[0.01166,0.0001349,9.356e-05,5.165e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = -14.78
S298 (cal/mol*K) = -5.61
G298 (kcal/mol) = -13.11 |
|
|
! Library reaction: Unclassified
HO2(12)+CH2CO(27)(+M)=CO(14)+CH3O2(36)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -1.925e+01 -1.082e-02 -7.479e-03 -4.104e-03 /
CHEB/ 2.331e+01 9.702e-03 6.681e-03 3.644e-03 /
CHEB/ 3.337e-01 -1.971e-03 -1.346e-03 -7.243e-04 /
CHEB/ 1.184e-01 -1.088e-03 -7.565e-04 -4.190e-04 /
CHEB/ 4.016e-02 -1.533e-04 -1.078e-04 -6.086e-05 /
CHEB/ 1.166e-02 1.349e-04 9.356e-05 5.165e-05 /
DUPLICATE
|
| 1024. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.3 | +6.0 | +5.9 | +5.7 |
|---|
Arrhenius(A=(7.3458e+14,'cm^3/(mol*s)'), n=-0.947, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -79.61
S298 (cal/mol*K) = -4.88
G298 (kcal/mol) = -78.15 |
|
|
! Library reaction: Unclassified
HO2(12)+CO3(268)=O2(2)+CHO3(309) 7.345800e+14 -0.947 0.000
|
| 1025. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -1.2 | +2.4 | +3.8 | +4.6 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -1.2 | +2.4 | +3.8 | +4.6 |
|---|
Chebyshev(coeffs=[[5.484,-0.01044,-0.007214,-0.00396],[5.247,0.0068,0.004678,0.002548],[0.2782,-0.003204,-0.002201,-0.001195],[0.106,-0.0001937,-0.000141,-8.397e-05],[0.03118,-0.0002143,-0.0001469,-7.953e-05],[0.009348,-5.571e-05,-3.888e-05,-2.168e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = -62.08
S298 (cal/mol*K) = 0.61
G298 (kcal/mol) = -62.26 |
|
|
! Library reaction: Unclassified
OH(8)+CO3(1196)(+M)=HO2(12)+CO2(15)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ 5.484e+00 -1.044e-02 -7.214e-03 -3.960e-03 /
CHEB/ 5.247e+00 6.800e-03 4.678e-03 2.548e-03 /
CHEB/ 2.782e-01 -3.204e-03 -2.201e-03 -1.195e-03 /
CHEB/ 1.060e-01 -1.937e-04 -1.410e-04 -8.397e-05 /
CHEB/ 3.118e-02 -2.143e-04 -1.469e-04 -7.953e-05 /
CHEB/ 9.348e-03 -5.571e-05 -3.888e-05 -2.168e-05 /
DUPLICATE
|
| 1026. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -10.8 | -1.8 | +1.3 | +3.0 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -10.8 | -1.8 | +1.3 | +3.0 |
|---|
Chebyshev(coeffs=[[-3.542,-0.05672,-0.03777,-0.01943],[13.31,0.05995,0.03918,0.01946],[0.1149,-0.01336,-0.008187,-0.003547],[0.08145,-0.0004501,-0.0005783,-0.000555],[0.03373,0.0001241,0.0001063,7.504e-05],[0.007235,-4.172e-05,-1.891e-05,-9.481e-07]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 42.05
S298 (cal/mol*K) = 10.55
G298 (kcal/mol) = 38.91 |
|
|
! Library reaction: Unclassified
OH(8)+CO3(1196)(+M)=HO2(12)+CO2(213)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -3.542e+00 -5.672e-02 -3.777e-02 -1.943e-02 /
CHEB/ 1.331e+01 5.995e-02 3.918e-02 1.946e-02 /
CHEB/ 1.149e-01 -1.336e-02 -8.187e-03 -3.547e-03 /
CHEB/ 8.145e-02 -4.501e-04 -5.783e-04 -5.550e-04 /
CHEB/ 3.373e-02 1.241e-04 1.063e-04 7.504e-05 /
CHEB/ 7.235e-03 -4.172e-05 -1.891e-05 -9.481e-07 /
DUPLICATE
|
| 1027. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -21.6 | -7.2 | -2.3 | +0.1 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -21.6 | -7.2 | -2.3 | +0.1 |
|---|
Chebyshev(coeffs=[[-13.7,-0.0685,-0.04545,-0.02322],[21.25,0.06325,0.04105,0.02012],[0.02732,-0.003202,-0.001441,-9.942e-05],[0.03622,-0.002885,-0.00197,-0.001055],[0.02335,-0.0006176,-0.0004632,-0.0002871],[0.007911,3.688e-05,2.36e-05,1.095e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 66.60
S298 (cal/mol*K) = 5.78
G298 (kcal/mol) = 64.88 |
|
|
! Library reaction: Unclassified
OH(8)+CO3(1196)(+M)=OH(8)+CO3(131)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -1.370e+01 -6.850e-02 -4.545e-02 -2.322e-02 /
CHEB/ 2.125e+01 6.325e-02 4.105e-02 2.012e-02 /
CHEB/ 2.732e-02 -3.202e-03 -1.441e-03 -9.942e-05 /
CHEB/ 3.622e-02 -2.885e-03 -1.970e-03 -1.055e-03 /
CHEB/ 2.335e-02 -6.176e-04 -4.632e-04 -2.871e-04 /
CHEB/ 7.911e-03 3.688e-05 2.360e-05 1.095e-05 /
|
| 1028. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +3.6 | +4.4 | +4.7 | +4.9 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +3.0 | +4.2 | +4.6 | +4.9 |
|---|
Chebyshev(coeffs=[[9.569,-0.783,-0.1715,0.003844],[1.271,0.832,0.1156,-0.03216],[0.1239,0.0391,0.08065,0.02101],[0.01427,-0.06539,-0.004667,0.01294],[0.01538,-0.02189,-0.01681,-0.002489],[0.003033,-0.007324,-0.006461,-0.003315]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = -72.62
S298 (cal/mol*K) = -7.72
G298 (kcal/mol) = -70.32 |
|
|
! Library reaction: Unclassified
HCO(16)+HCO(16)(+M)=CO(14)+CH2O(19)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ 9.569e+00 -7.830e-01 -1.715e-01 3.844e-03 /
CHEB/ 1.271e+00 8.320e-01 1.156e-01 -3.216e-02 /
CHEB/ 1.239e-01 3.910e-02 8.065e-02 2.101e-02 /
CHEB/ 1.427e-02 -6.539e-02 -4.667e-03 1.294e-02 /
CHEB/ 1.538e-02 -2.189e-02 -1.681e-02 -2.489e-03 /
CHEB/ 3.033e-03 -7.324e-03 -6.461e-03 -3.315e-03 /
|
| 1029. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -2.5 | +1.8 | +3.3 | +4.2 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -2.6 | +1.8 | +3.3 | +4.2 |
|---|
Chebyshev(coeffs=[[4.108,-0.1288,-0.07847,-0.03388],[6.337,0.1608,0.09524,0.03844],[0.1708,-0.0244,-0.01071,-0.0006518],[0.04577,-0.01046,-0.007459,-0.004192],[0.01331,0.003014,0.001344,6.556e-05],[0.001448,0.0001418,7.978e-05,3.114e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 16.99
S298 (cal/mol*K) = -12.59
G298 (kcal/mol) = 20.74 |
|
|
! Library reaction: Unclassified
HCO(16)+HCO(16)(+M)=H(6)+C2HO2(133)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ 4.108e+00 -1.288e-01 -7.847e-02 -3.388e-02 /
CHEB/ 6.337e+00 1.608e-01 9.524e-02 3.844e-02 /
CHEB/ 1.708e-01 -2.440e-02 -1.071e-02 -6.518e-04 /
CHEB/ 4.577e-02 -1.046e-02 -7.459e-03 -4.192e-03 /
CHEB/ 1.331e-02 3.014e-03 1.344e-03 6.556e-05 /
CHEB/ 1.448e-03 1.418e-04 7.978e-05 3.114e-05 /
|
| 1030. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.0 | +7.0 | +7.0 | +7.0 |
|---|
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -123.37
S298 (cal/mol*K) = -11.67
G298 (kcal/mol) = -119.89 |
|
|
! Library reaction: Unclassified
OH(8)+CH2O3(220)=H2O(3)+CHO3(309) 1.000000e+13 0.000 0.000
|
| 1031. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -52.3 | -24.4 | -15.4 | -11.0 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -52.3 | -24.4 | -15.4 | -11.0 |
|---|
Chebyshev(coeffs=[[-42.83,-0.007689,-0.005323,-0.002929],[40.91,0.006385,0.00442,0.002432],[-0.3351,-0.0001891,-0.0001192,-5.488e-05],[-0.1178,-9.26e-05,-6.033e-05,-2.977e-05],[-0.03914,-7.885e-05,-5.157e-05,-2.565e-05],[-0.02231,-5.193e-05,-3.39e-05,-1.68e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 126.75
S298 (cal/mol*K) = 14.81
G298 (kcal/mol) = 122.33 |
|
|
! Library reaction: Unclassified
CO2(15)+CH2O2(77)(+M)=CO(14)+CH2O3(220)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -4.283e+01 -7.689e-03 -5.323e-03 -2.929e-03 /
CHEB/ 4.091e+01 6.385e-03 4.420e-03 2.432e-03 /
CHEB/ -3.351e-01 -1.891e-04 -1.192e-04 -5.488e-05 /
CHEB/ -1.178e-01 -9.260e-05 -6.033e-05 -2.977e-05 /
CHEB/ -3.914e-02 -7.885e-05 -5.157e-05 -2.565e-05 /
CHEB/ -2.231e-02 -5.193e-05 -3.390e-05 -1.680e-05 /
|
| 1032. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.3 | +7.3 | +7.3 | +7.3 |
|---|
Arrhenius(A=(1.81e+13,'cm^3/(mol*s)'), n=-0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -108.81
S298 (cal/mol*K) = -8.98
G298 (kcal/mol) = -106.14 |
|
|
! Library reaction: Unclassified
H(6)+CH2O3(220)=H2(9)+CHO3(309) 1.810000e+13 -0.000 0.000
|
| 1033. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -69.2 | -29.9 | -17.0 | -10.6 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -69.2 | -29.9 | -17.0 | -10.6 |
|---|
Chebyshev(coeffs=[[-58.04,-0.001184,-0.0008237,-0.0004569],[57.49,0.0003778,0.0002627,0.0001457],[-0.1533,0.0002227,0.0001549,8.589e-05],[-0.07951,9.08e-05,6.317e-05,3.504e-05],[-0.03806,3.343e-05,2.326e-05,1.291e-05],[-0.02226,9.697e-06,6.752e-06,3.751e-06]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 178.66
S298 (cal/mol*K) = 13.06
G298 (kcal/mol) = 174.77 |
|
|
! Library reaction: Unclassified
CH2O(19)+CH2O2(77)(+M)=CH2(T)(17)+CH2O3(220)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -5.804e+01 -1.184e-03 -8.237e-04 -4.569e-04 /
CHEB/ 5.749e+01 3.778e-04 2.627e-04 1.457e-04 /
CHEB/ -1.533e-01 2.227e-04 1.549e-04 8.589e-05 /
CHEB/ -7.951e-02 9.080e-05 6.317e-05 3.504e-05 /
CHEB/ -3.806e-02 3.343e-05 2.326e-05 1.291e-05 /
CHEB/ -2.226e-02 9.697e-06 6.752e-06 3.751e-06 /
|
| 1034. |
.png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +8.5 | +9.5 | +9.6 | +9.5 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +8.4 | +10.1 | +10.4 | +10.5 |
|---|
Chebyshev(coeffs=[[8.01,0.6148,-0.3511,-0.003062],[1.777,1.219,0.2019,-0.04327],[-0.2408,0.1641,0.1043,0.009774],[-0.09452,-0.008459,0.01952,0.01358],[-0.04502,-0.02931,-0.0004209,0.006528],[-0.02474,-0.0131,-0.006777,0.001511]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = -3.02
S298 (cal/mol*K) = 25.95
G298 (kcal/mol) = -10.75 |
|
|
! Library reaction: Unclassified
CH2O3(220)(+M)=OH(8)+CHO2(125)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ 8.010e+00 6.148e-01 -3.511e-01 -3.062e-03 /
CHEB/ 1.777e+00 1.219e+00 2.019e-01 -4.327e-02 /
CHEB/ -2.408e-01 1.641e-01 1.043e-01 9.774e-03 /
CHEB/ -9.452e-02 -8.459e-03 1.952e-02 1.358e-02 /
CHEB/ -4.502e-02 -2.931e-02 -4.209e-04 6.528e-03 /
CHEB/ -2.474e-02 -1.310e-02 -6.777e-03 1.511e-03 /
|
| 1035. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.5 | +7.5 | +7.5 | +7.5 |
|---|
Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -107.41
S298 (cal/mol*K) = -7.32
G298 (kcal/mol) = -105.23 |
|
|
! Library reaction: Unclassified
O(7)+CH2O3(220)=OH(8)+CHO3(309) 3.000000e+13 0.000 0.000
|
| 1036. |
.png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +7.0 | +7.9 | +8.4 | +8.7 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +7.1 | +8.7 | +9.3 | +9.7 |
|---|
Chebyshev(coeffs=[[6.832,0.7948,-0.2744,0.0214],[1.895,1.266,0.2322,-0.03661],[0.07736,0.07962,0.07208,0.001239],[0.1113,-0.08449,-0.01171,0.00864],[0.03943,-0.06127,-0.0154,0.005135],[0.01167,-0.01488,-0.009964,0.0001109]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = -4.61
S298 (cal/mol*K) = 14.63
G298 (kcal/mol) = -8.97 |
|
|
! Library reaction: Unclassified
CH2O3(220)(+M)=H(6)+CHO3(309)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ 6.832e+00 7.948e-01 -2.744e-01 2.140e-02 /
CHEB/ 1.895e+00 1.266e+00 2.322e-01 -3.661e-02 /
CHEB/ 7.736e-02 7.962e-02 7.208e-02 1.239e-03 /
CHEB/ 1.113e-01 -8.449e-02 -1.171e-02 8.640e-03 /
CHEB/ 3.943e-02 -6.127e-02 -1.540e-02 5.135e-03 /
CHEB/ 1.167e-02 -1.488e-02 -9.964e-03 1.109e-04 /
|
| 1037. |
.png) |
⇔ |
.png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +9.1 | +9.2 | +8.5 | +7.9 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +9.9 | +10.5 | +10.1 | +9.6 |
|---|
Chebyshev(coeffs=[[8.058,2.394,-0.4066,0.003115],[0.2656,1.109,0.143,-0.05162],[-0.7017,0.1926,0.09751,0.0007854],[-0.2839,0.04008,0.02842,0.007756],[-0.122,0.0005438,0.01031,0.004428],[-0.06115,0.0007823,-0.0001875,0.002085]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = -114.76
S298 (cal/mol*K) = -14.23
G298 (kcal/mol) = -110.53 |
|
|
! Library reaction: Unclassified
CH2O3(220)(+M)=CH2O3(747)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ 8.058e+00 2.394e+00 -4.066e-01 3.115e-03 /
CHEB/ 2.656e-01 1.109e+00 1.430e-01 -5.162e-02 /
CHEB/ -7.017e-01 1.926e-01 9.751e-02 7.854e-04 /
CHEB/ -2.839e-01 4.008e-02 2.842e-02 7.756e-03 /
CHEB/ -1.220e-01 5.438e-04 1.031e-02 4.428e-03 /
CHEB/ -6.115e-02 7.823e-04 -1.875e-04 2.085e-03 /
|
| 1038. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -39.6 | -15.0 | -7.0 | -3.1 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -39.6 | -15.0 | -7.0 | -3.1 |
|---|
Chebyshev(coeffs=[[-30.56,-0.001801,-0.001252,-0.0006942],[36.22,0.0001177,8.208e-05,4.568e-05],[-0.2955,0.0006359,0.0004419,0.0002448],[-0.07292,0.0006034,0.0004193,0.0002321],[-0.01187,0.0002647,0.0001839,0.0001018],[-0.004992,-4.411e-05,-3.056e-05,-1.683e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 114.76
S298 (cal/mol*K) = 14.23
G298 (kcal/mol) = 110.53 |
|
|
! Library reaction: Unclassified
H(6)+CH2O3(747)(+M)=H(6)+CH2O3(220)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -3.056e+01 -1.801e-03 -1.252e-03 -6.942e-04 /
CHEB/ 3.622e+01 1.177e-04 8.208e-05 4.568e-05 /
CHEB/ -2.955e-01 6.359e-04 4.419e-04 2.448e-04 /
CHEB/ -7.292e-02 6.034e-04 4.193e-04 2.321e-04 /
CHEB/ -1.187e-02 2.647e-04 1.839e-04 1.018e-04 /
CHEB/ -4.992e-03 -4.411e-05 -3.056e-05 -1.683e-05 /
|
| 1039. |
+ .png) |
⇔ |
.png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -1.4 | -0.3 | -0.6 | -1.0 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -0.4 | +0.7 | +0.4 | +0.0 |
|---|
Chebyshev(coeffs=[[4.174,1.953,-0.03135,-0.01646],[1.6,0.0373,0.02472,0.01264],[-0.743,0.003252,0.002372,0.001399],[-0.2425,-0.001915,-0.001214,-0.000566],[-0.1081,0.0007039,0.0004569,0.0002229],[-0.0474,0.0002094,0.0001303,6.136e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = -10.11
S298 (cal/mol*K) = -26.13
G298 (kcal/mol) = -2.33 |
|
|
! Library reaction: Unclassified
OH(8)+CHO2(121)(+M)=CH2O3(220)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ 4.174e+00 1.953e+00 -3.135e-02 -1.646e-02 /
CHEB/ 1.600e+00 3.730e-02 2.472e-02 1.264e-02 /
CHEB/ -7.430e-01 3.252e-03 2.372e-03 1.399e-03 /
CHEB/ -2.425e-01 -1.915e-03 -1.214e-03 -5.660e-04 /
CHEB/ -1.081e-01 7.039e-04 4.569e-04 2.229e-04 /
CHEB/ -4.740e-02 2.094e-04 1.303e-04 6.136e-05 /
|
| 1040. |
+ .png) |
⇔ |
.png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -0.0 | +0.6 | +0.1 | -0.6 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +0.7 | +1.5 | +1.0 | +0.4 |
|---|
Chebyshev(coeffs=[[5.116,1.573,-0.2199,-0.06441],[1.144,0.3958,0.179,0.03015],[-0.9101,0.01801,0.02915,0.02399],[-0.3379,-0.008292,-0.003024,0.002068],[-0.1317,-0.007233,-0.003524,-0.0008985],[-0.06085,0.001146,-0.0007021,-0.0013]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = -124.88
S298 (cal/mol*K) = -40.36
G298 (kcal/mol) = -112.85 |
|
|
! Library reaction: Unclassified
OH(8)+CHO2(121)(+M)=CH2O3(747)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ 5.116e+00 1.573e+00 -2.199e-01 -6.441e-02 /
CHEB/ 1.144e+00 3.958e-01 1.790e-01 3.015e-02 /
CHEB/ -9.101e-01 1.801e-02 2.915e-02 2.399e-02 /
CHEB/ -3.379e-01 -8.292e-03 -3.024e-03 2.068e-03 /
CHEB/ -1.317e-01 -7.233e-03 -3.524e-03 -8.985e-04 /
CHEB/ -6.085e-02 1.146e-03 -7.021e-04 -1.300e-03 /
|
| 1041. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -1.1 | -0.8 | -1.4 | -2.0 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -1.1 | -0.8 | -1.4 | -2.0 |
|---|
Chebyshev(coeffs=[[4.272,-0.04065,-0.02739,-0.01442],[0.484,0.03625,0.02413,0.01244],[-0.8333,0.002179,0.001653,0.001024],[-0.3052,-0.002369,-0.001538,-0.0007524],[-0.1486,0.0005401,0.0003439,0.0001613],[-0.05102,0.0002203,0.0001366,6.323e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = -9.56
S298 (cal/mol*K) = -6.35
G298 (kcal/mol) = -7.66 |
|
|
! Library reaction: Unclassified
OH(8)+CHO2(121)(+M)=O(7)+CH2O2(77)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ 4.272e+00 -4.065e-02 -2.739e-02 -1.442e-02 /
CHEB/ 4.840e-01 3.625e-02 2.413e-02 1.244e-02 /
CHEB/ -8.333e-01 2.179e-03 1.653e-03 1.024e-03 /
CHEB/ -3.052e-01 -2.369e-03 -1.538e-03 -7.524e-04 /
CHEB/ -1.486e-01 5.401e-04 3.439e-04 1.613e-04 /
CHEB/ -5.102e-02 2.203e-04 1.366e-04 6.323e-05 /
|
| 1042. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +0.3 | +1.7 | +2.0 | +1.9 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +0.2 | +1.7 | +1.9 | +1.9 |
|---|
Chebyshev(coeffs=[[6.111,-0.23,-0.1036,-0.01673],[2.29,0.2476,0.09735,0.002156],[-0.3579,0.006433,0.01954,0.01767],[-0.08324,-0.02382,-0.0122,-0.001564],[-0.05017,-0.007839,-0.005,-0.002549],[-0.01641,0.002052,-0.0002123,-0.001222]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = -14.72
S298 (cal/mol*K) = -11.51
G298 (kcal/mol) = -11.29 |
|
|
! Library reaction: Unclassified
OH(8)+CHO2(121)(+M)=H(6)+CHO3(309)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ 6.111e+00 -2.300e-01 -1.036e-01 -1.673e-02 /
CHEB/ 2.290e+00 2.476e-01 9.735e-02 2.156e-03 /
CHEB/ -3.579e-01 6.433e-03 1.954e-02 1.767e-02 /
CHEB/ -8.324e-02 -2.382e-02 -1.220e-02 -1.564e-03 /
CHEB/ -5.017e-02 -7.839e-03 -5.000e-03 -2.549e-03 /
CHEB/ -1.641e-02 2.052e-03 -2.123e-04 -1.222e-03 /
|
| 1043. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +1.0 | +2.4 | +2.4 | +2.2 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +0.7 | +2.3 | +2.4 | +2.2 |
|---|
Chebyshev(coeffs=[[6.469,-0.4077,-0.2102,-0.06154],[2.368,0.4021,0.1851,0.03435],[-0.5938,0.01169,0.02642,0.02402],[-0.2138,-0.01347,-0.006371,0.0005079],[-0.08344,-0.009105,-0.005065,-0.00194],[-0.03583,0.0009283,-0.000966,-0.001572]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = -13.13
S298 (cal/mol*K) = -0.18
G298 (kcal/mol) = -13.08 |
|
|
! Library reaction: Unclassified
OH(8)+CHO2(121)(+M)=OH(8)+CHO2(125)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ 6.469e+00 -4.077e-01 -2.102e-01 -6.154e-02 /
CHEB/ 2.368e+00 4.021e-01 1.851e-01 3.435e-02 /
CHEB/ -5.938e-01 1.169e-02 2.642e-02 2.402e-02 /
CHEB/ -2.138e-01 -1.347e-02 -6.371e-03 5.079e-04 /
CHEB/ -8.344e-02 -9.105e-03 -5.065e-03 -1.940e-03 /
CHEB/ -3.583e-02 9.283e-04 -9.660e-04 -1.572e-03 /
|
| 1044. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -0.9 | +1.5 | +1.7 | +1.6 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -1.3 | +1.4 | +1.7 | +1.6 |
|---|
Chebyshev(coeffs=[[4.644,-0.4915,-0.2341,-0.05635],[3.788,0.5018,0.2097,0.02643],[-0.607,0.01124,0.03388,0.02803],[-0.2319,-0.02259,-0.009802,0.001929],[-0.09281,-0.01265,-0.007254,-0.002797],[-0.03828,0.0004893,-0.00185,-0.002312]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = -3.58
S298 (cal/mol*K) = 6.16
G298 (kcal/mol) = -5.41 |
|
|
! Library reaction: Unclassified
O(7)+CH2O2(77)(+M)=OH(8)+CHO2(125)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ 4.644e+00 -4.915e-01 -2.341e-01 -5.635e-02 /
CHEB/ 3.788e+00 5.018e-01 2.097e-01 2.643e-02 /
CHEB/ -6.070e-01 1.124e-02 3.388e-02 2.803e-02 /
CHEB/ -2.319e-01 -2.259e-02 -9.802e-03 1.929e-03 /
CHEB/ -9.281e-02 -1.265e-02 -7.254e-03 -2.797e-03 /
CHEB/ -3.828e-02 4.893e-04 -1.850e-03 -2.312e-03 /
|
| 1045. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -1.7 | +0.8 | +1.4 | +1.5 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -1.9 | +0.7 | +1.3 | +1.5 |
|---|
Chebyshev(coeffs=[[4.227,-0.3019,-0.1226,-0.01106],[3.835,0.3403,0.1195,-0.005976],[-0.3212,-0.003685,0.02211,0.02057],[-0.08654,-0.03459,-0.0168,-0.0006757],[-0.05788,-0.009271,-0.006292,-0.00336],[-0.02133,0.003486,-7.481e-05,-0.001674]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = -5.17
S298 (cal/mol*K) = -5.16
G298 (kcal/mol) = -3.63 |
|
|
! Library reaction: Unclassified
O(7)+CH2O2(77)(+M)=H(6)+CHO3(309)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ 4.227e+00 -3.019e-01 -1.226e-01 -1.106e-02 /
CHEB/ 3.835e+00 3.403e-01 1.195e-01 -5.976e-03 /
CHEB/ -3.212e-01 -3.685e-03 2.211e-02 2.057e-02 /
CHEB/ -8.654e-02 -3.459e-02 -1.680e-02 -6.757e-04 /
CHEB/ -5.788e-02 -9.271e-03 -6.292e-03 -3.360e-03 /
CHEB/ -2.133e-02 3.486e-03 -7.481e-05 -1.674e-03 /
|
| 1046. |
.png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +2.4 | +4.7 | +4.9 | +4.7 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +3.4 | +5.7 | +5.9 | +5.7 |
|---|
Chebyshev(coeffs=[[2.217,1.94,-0.03974,-0.02045],[3.287,0.05413,0.03537,0.01763],[-0.6048,0.001212,0.001246,0.001033],[-0.226,-0.002245,-0.001433,-0.0006792],[-0.1129,0.0006142,0.0003746,0.0001596],[-0.04566,0.0001723,0.0001035,4.595e-05]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 0.56
S298 (cal/mol*K) = 19.78
G298 (kcal/mol) = -5.34 |
|
|
! Library reaction: Unclassified
CH2O3(220)(+M)=O(7)+CH2O2(77)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ 2.217e+00 1.940e+00 -3.974e-02 -2.045e-02 /
CHEB/ 3.287e+00 5.413e-02 3.537e-02 1.763e-02 /
CHEB/ -6.048e-01 1.212e-03 1.246e-03 1.033e-03 /
CHEB/ -2.260e-01 -2.245e-03 -1.433e-03 -6.792e-04 /
CHEB/ -1.129e-01 6.142e-04 3.746e-04 1.596e-04 /
CHEB/ -4.566e-02 1.723e-04 1.035e-04 4.595e-05 /
|
| 1047. |
+ .png) |
⇔ |
.png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -1.7 | -0.3 | -0.6 | -1.2 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -1.1 | +0.6 | +0.3 | -0.2 |
|---|
Chebyshev(coeffs=[[3.417,1.478,-0.2478,-0.05925],[2.41,0.497,0.2022,0.02086],[-0.9754,0.02504,0.03986,0.02803],[-0.37,-0.01355,-0.004003,0.004466],[-0.1438,-0.01058,-0.005132,-0.001115],[-0.06363,-8.497e-05,-0.001914,-0.001979]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = -115.32
S298 (cal/mol*K) = -34.01
G298 (kcal/mol) = -105.19 |
|
|
! Library reaction: Unclassified
O(7)+CH2O2(77)(+M)=CH2O3(747)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ 3.417e+00 1.478e+00 -2.478e-01 -5.925e-02 /
CHEB/ 2.410e+00 4.970e-01 2.022e-01 2.086e-02 /
CHEB/ -9.754e-01 2.504e-02 3.986e-02 2.803e-02 /
CHEB/ -3.700e-01 -1.355e-02 -4.003e-03 4.466e-03 /
CHEB/ -1.438e-01 -1.058e-02 -5.132e-03 -1.115e-03 /
CHEB/ -6.363e-02 -8.497e-05 -1.914e-03 -1.979e-03 /
|
| 1048. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +8.5 | +7.5 | +6.9 | +6.5 |
|---|
Arrhenius(A=(2.48e+23,'cm^3/(mol*s)'), n=-3.29, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -90.10
S298 (cal/mol*K) = -5.11
G298 (kcal/mol) = -88.57 |
|
|
! Library reaction: Unclassified
HCO(16)+CH2O2(59)=CO(14)+CH3O2(53) 2.480000e+23 -3.290 0.000
|
| 1055. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -13.0 | -3.0 | +0.5 | +2.4 |
|---|
Arrhenius(A=(358000,'cm^3/(mol*s)'), n=2.27, Ea=(42.76,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 46.92
S298 (cal/mol*K) = 6.57
G298 (kcal/mol) = 44.96 |
|
|
! Library reaction: Unclassified
O2(2)+CH3OH(25)=HO2(12)+CH2OH(32) 3.580000e+05 2.270 42.760
|
| 1056. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -1.4 | +2.3 | +3.9 | +4.9 |
|---|
Arrhenius(A=(2.28e-05,'cm^3/(mol*s)'), n=5.06, Ea=(10.213,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 8.56
S298 (cal/mol*K) = 2.14
G298 (kcal/mol) = 7.92 |
|
|
! Library reaction: Unclassified
HO2(12)+CH3OH(25)=H2O2(13)+CH2OH(32) 2.280000e-05 5.060 10.213
|
| 1057. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -3.5 | +1.3 | +3.2 | +4.4 |
|---|
Arrhenius(A=(0.0334,'cm^3/(mol*s)'), n=4.12, Ea=(16.233,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 17.64
S298 (cal/mol*K) = -0.23
G298 (kcal/mol) = 17.71 |
|
|
! Library reaction: Unclassified
HO2(12)+CH3OH(25)=H2O2(13)+CH3O(26) 3.340000e-02 4.120 16.233
|
| 1058. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.7 | +7.2 | +6.8 | +6.6 |
|---|
Arrhenius(A=(9.04e+18,'cm^3/(mol*s)'), n=-1.93, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -85.39
S298 (cal/mol*K) = -2.61
G298 (kcal/mol) = -84.61 |
|
|
! Library reaction: Unclassified
CH(5)+CH3OH(25)=CH2O(19)+CH3(18) 9.040000e+18 -1.930 0.000
|
| 1059. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +1.0 | +3.5 | +4.6 | +5.3 |
|---|
Arrhenius(A=(32,'cm^3/(mol*s)'), n=3.2, Ea=(7.175,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -14.52
S298 (cal/mol*K) = 0.57
G298 (kcal/mol) = -14.69 |
|
|
! Library reaction: Unclassified
CH2(T)(17)+CH3OH(25)=CH3(18)+CH2OH(32) 3.200000e+01 3.200 7.175
|
| 1060. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +0.5 | +2.9 | +4.0 | +4.6 |
|---|
Arrhenius(A=(14.5,'cm^3/(mol*s)'), n=3.1, Ea=(6.94,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -5.44
S298 (cal/mol*K) = -1.80
G298 (kcal/mol) = -4.90 |
|
|
! Library reaction: Unclassified
CH2(T)(17)+CH3OH(25)=CH3(18)+CH3O(26) 1.450000e+01 3.100 6.940
|
| 1061. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.1 | +7.0 | +6.9 | +6.9 |
|---|
Arrhenius(A=(7e+12,'cm^3/(mol*s)'), n=0, Ea=(-0.55,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -14.42
S298 (cal/mol*K) = -0.36
G298 (kcal/mol) = -14.31 |
|
|
! Library reaction: Unclassified
CH2(S)(24)+CH3OH(25)=CH3(18)+CH3O(26) 7.000000e+12 0.000 -0.550
|
| 1062. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.5 | +7.4 | +7.4 | +7.4 |
|---|
Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(-0.55,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -23.50
S298 (cal/mol*K) = 2.01
G298 (kcal/mol) = -24.10 |
|
|
! Library reaction: Unclassified
CH2(S)(24)+CH3OH(25)=CH3(18)+CH2OH(32) 2.000000e+13 0.000 -0.550
|
| 1065. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.8 | +6.8 | +6.8 | +6.8 |
|---|
Arrhenius(A=(6e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -37.25
S298 (cal/mol*K) = -2.12
G298 (kcal/mol) = -36.62 |
|
|
! Library reaction: Unclassified
CH3OH(25)+C2H(21)=CH2OH(32)+C2H2(22) 6.000000e+12 0.000 0.000
|
| 1066. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.1 | +6.1 | +6.1 | +6.1 |
|---|
Arrhenius(A=(1.2e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -28.17
S298 (cal/mol*K) = -4.48
G298 (kcal/mol) = -26.83 |
|
|
! Library reaction: Unclassified
CH3OH(25)+C2H(21)=CH3O(26)+C2H2(22) 1.200000e+12 0.000 0.000
|
| 1067. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +1.0 | +3.5 | +4.6 | +5.3 |
|---|
Arrhenius(A=(32,'cm^3/(mol*s)'), n=3.2, Ea=(7.175,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -14.36
S298 (cal/mol*K) = -2.59
G298 (kcal/mol) = -13.59 |
|
|
! Library reaction: Unclassified
CH3OH(25)+C2H3(28)=CH2OH(32)+C2H4(29) 3.200000e+01 3.200 7.175
|
| 1068. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +0.5 | +2.9 | +4.0 | +4.6 |
|---|
Arrhenius(A=(14.5,'cm^3/(mol*s)'), n=3.1, Ea=(6.94,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -5.28
S298 (cal/mol*K) = -4.95
G298 (kcal/mol) = -3.80 |
|
|
! Library reaction: Unclassified
CH3OH(25)+C2H3(28)=CH3O(26)+C2H4(29) 1.450000e+01 3.100 6.940
|
| 1069. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +1.0 | +3.5 | +4.6 | +5.3 |
|---|
Arrhenius(A=(32,'cm^3/(mol*s)'), n=3.2, Ea=(7.175,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -4.67
S298 (cal/mol*K) = -2.45
G298 (kcal/mol) = -3.94 |
|
|
! Library reaction: Unclassified
CH3OH(25)+C2H5(31)=CH2OH(32)+C2H6(30) 3.200000e+01 3.200 7.175
|
| 1070. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +3.7 | +4.4 | +4.6 | +4.7 |
|---|
Arrhenius(A=(1.02e+11,'cm^3/(mol*s)'), n=0, Ea=(2.98,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -16.86
S298 (cal/mol*K) = 2.84
G298 (kcal/mol) = -17.71 |
|
|
! Library reaction: Unclassified
CH2O(19)+CH3O(26)=HCO(16)+CH3OH(25) 1.020000e+11 0.000 2.980
|
| 1071. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -0.4 | +2.5 | +3.7 | +4.4 |
|---|
Arrhenius(A=(14.4,'cm^3/(mol*s)'), n=3.1, Ea=(8.94,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = 4.41
S298 (cal/mol*K) = -4.81
G298 (kcal/mol) = 5.84 |
|
|
! Library reaction: Unclassified
CH3OH(25)+C2H5(31)=CH3O(26)+C2H6(30) 1.440000e+01 3.100 8.940
|
| 1075. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.1 | +5.1 | +5.1 | +5.1 |
|---|
Arrhenius(A=(1.4e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -56.00
S298 (cal/mol*K) = -4.21
G298 (kcal/mol) = -54.74 |
|
|
! Library reaction: Unclassified
HO2(12)+CH3O(26)=O2(2)+CH3OH(25) 1.400000e+11 0.000 0.000
|
| 1076. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.7 | +7.7 | +7.7 | +7.7 |
|---|
MultiArrhenius(arrhenius=[Arrhenius(A=(2.41e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')), Arrhenius(A=(2.41e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'))]) |
|
H298 (kcal/mol) = -75.09
S298 (cal/mol*K) = -4.55
G298 (kcal/mol) = -73.73 |
|
|
! Library reaction: Unclassified
CH2OH(32)+CH3O(26)=CH2O(19)+CH3OH(25) 2.410000e+13 0.000 0.000
DUPLICATE
! Library reaction: Unclassified
CH2OH(32)+CH3O(26)=CH2O(19)+CH3OH(25) 2.410000e+13 0.000 0.000
DUPLICATE
|
| 1077. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.7 | +6.7 | +6.7 | +6.7 |
|---|
Arrhenius(A=(4.82e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -66.00
S298 (cal/mol*K) = -6.91
G298 (kcal/mol) = -63.94 |
|
|
! Library reaction: Unclassified
CH2OH(32)+CH2OH(32)=CH2O(19)+CH3OH(25) 4.820000e+12 0.000 0.000
|
| 1078. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.8 | +7.4 | +7.7 | +8.0 |
|---|
Arrhenius(A=(4.59912e+07,'cm^3/(mol*s)'), n=1.91, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -84.17
S298 (cal/mol*K) = -2.18
G298 (kcal/mol) = -83.52 |
|
|
! Library reaction: Unclassified
CH3O(26)+CH3O(26)=CH2O(19)+CH3OH(25) 4.599120e+07 1.910 0.000
|
| 1080. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.8 | +7.4 | +7.7 | +8.0 |
|---|
Arrhenius(A=(4.59912e+07,'cm^3/(mol*s)'), n=1.91, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -69.12
S298 (cal/mol*K) = -4.13
G298 (kcal/mol) = -67.89 |
|
|
! Library reaction: Unclassified
CH3O(26)+C2H5(31)=CH3OH(25)+C2H4(29) 4.599120e+07 1.910 0.000
|
| 1081. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.9 | +6.9 | +6.9 | +6.9 |
|---|
Arrhenius(A=(8.67e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -60.04
S298 (cal/mol*K) = -6.49
G298 (kcal/mol) = -58.10 |
|
|
! Library reaction: Unclassified
CH2OH(32)+C2H5(31)=CH3OH(25)+C2H4(29) 8.670000e+12 0.000 0.000
|
| 1082. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +8.0 | +8.0 | +8.0 | +8.0 |
|---|
Arrhenius(A=(9.03e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -89.48
S298 (cal/mol*K) = -4.88
G298 (kcal/mol) = -88.02 |
|
|
! Library reaction: Unclassified
HCO(16)+CH3O(26)=CO(14)+CH3OH(25) 9.030000e+13 0.000 0.000
|
| 1083. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.0 | +7.0 | +7.0 | +7.0 |
|---|
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -80.40
S298 (cal/mol*K) = -7.24
G298 (kcal/mol) = -78.24 |
|
|
! Library reaction: Unclassified
HCO(16)+CH2OH(32)=CO(14)+CH3OH(25) 1.000000e+13 0.000 0.000
|
| 1084. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.6 | +7.1 | +7.5 | +7.7 |
|---|
Arrhenius(A=(2.49528e+07,'cm^3/(mol*s)'), n=1.91, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -69.40
S298 (cal/mol*K) = -6.30
G298 (kcal/mol) = -67.52 |
|
|
! Library reaction: Unclassified
CH3O(26)+C2H3(28)=CH3OH(25)+C2H2(22) 2.495280e+07 1.910 0.000
|
| 1085. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.8 | +6.8 | +6.8 | +6.8 |
|---|
Arrhenius(A=(5.78e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -60.32
S298 (cal/mol*K) = -8.67
G298 (kcal/mol) = -57.74 |
|
|
! Library reaction: Unclassified
CH2OH(32)+C2H3(28)=CH3OH(25)+C2H2(22) 5.780000e+12 0.000 0.000
|
| 1086. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.3 | +6.9 | +7.3 | +7.5 |
|---|
Arrhenius(A=(1.53304e+07,'cm^3/(mol*s)'), n=1.91, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -103.77
S298 (cal/mol*K) = -7.55
G298 (kcal/mol) = -101.52 |
|
|
! Library reaction: Unclassified
CHO2(125)+CH3O(26)=CO2(15)+CH3OH(25) 1.533040e+07 1.910 0.000
|
| 1087. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.7 | +6.7 | +6.7 | +6.7 |
|---|
Arrhenius(A=(4.82e+12,'cm^3/(mol*s)'), n=-0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -94.69
S298 (cal/mol*K) = -9.91
G298 (kcal/mol) = -91.74 |
|
|
! Library reaction: Unclassified
CHO2(125)+CH2OH(32)=CO2(15)+CH3OH(25) 4.820000e+12 -0.000 0.000
|
| 1088. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.6 | +5.8 | +5.9 | +6.0 |
|---|
Arrhenius(A=(1.08774e+10,'cm^3/(mol*s)'), n=0.59, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -116.90
S298 (cal/mol*K) = -7.73
G298 (kcal/mol) = -114.60 |
|
|
! Library reaction: Unclassified
CHO2(121)+CH3O(26)=CO2(15)+CH3OH(25) 1.087740e+10 0.590 0.000
|
| 1089. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.7 | +5.8 | +5.9 | +6.0 |
|---|
Arrhenius(A=(9.661e+09,'cm^3/(mol*s)'), n=0.617, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -107.82
S298 (cal/mol*K) = -10.09
G298 (kcal/mol) = -104.81 |
|
|
! Library reaction: Unclassified
CHO2(121)+CH2OH(32)=CO2(15)+CH3OH(25) 9.661000e+09 0.617 0.000
|
| 1090. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.3 | +6.9 | +7.3 | +7.5 |
|---|
Arrhenius(A=(1.53304e+07,'cm^3/(mol*s)'), n=1.91, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -92.51
S298 (cal/mol*K) = -2.50
G298 (kcal/mol) = -91.76 |
|
|
! Library reaction: Unclassified
CH3O(26)+C2H3O(346)=CH3OH(25)+CH2CO(27) 1.533040e+07 1.910 0.000
|
| 1091. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.7 | +6.7 | +6.7 | +6.7 |
|---|
Arrhenius(A=(4.82e+12,'cm^3/(mol*s)'), n=-0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -83.43
S298 (cal/mol*K) = -4.87
G298 (kcal/mol) = -81.98 |
|
|
! Library reaction: Unclassified
CH2OH(32)+C2H3O(346)=CH3OH(25)+CH2CO(27) 4.820000e+12 -0.000 0.000
|
| 1092. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.6 | +6.4 | +6.2 | +6.0 |
|---|
Arrhenius(A=(3.73539e+17,'cm^3/(mol*s)'), n=-1.636, Ea=(1.378,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -62.21
S298 (cal/mol*K) = -2.30
G298 (kcal/mol) = -61.52 |
|
|
! Library reaction: Unclassified
CH3O(26)+CH3CO(33)=CH3OH(25)+CH2CO(27) 3.735390e+17 -1.636 1.378
|
| 1093. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.9 | +6.0 | +6.0 | +6.0 |
|---|
Arrhenius(A=(9.99999e+11,'cm^3/(mol*s)'), n=0, Ea=(0.173,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -53.13
S298 (cal/mol*K) = -4.67
G298 (kcal/mol) = -51.74 |
|
|
! Library reaction: Unclassified
CH2OH(32)+CH3CO(33)=CH3OH(25)+CH2CO(27) 9.999990e+11 0.000 0.173
|
| 1094. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.6 | +5.8 | +5.9 | +6.0 |
|---|
Arrhenius(A=(1.08774e+10,'cm^3/(mol*s)'), n=0.59, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -72.83
S298 (cal/mol*K) = -4.37
G298 (kcal/mol) = -71.53 |
|
|
! Library reaction: Unclassified
CH3O(26)+C3H5(167)=CH3OH(25)+C#CC(199) 1.087740e+10 0.590 0.000
|
| 1095. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.8 | +6.0 | +6.1 | +6.1 |
|---|
Arrhenius(A=(2.6224e+10,'cm^3/(mol*s)'), n=0.521, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -63.74
S298 (cal/mol*K) = -6.73
G298 (kcal/mol) = -61.74 |
|
|
! Library reaction: Unclassified
CH2OH(32)+C3H5(167)=CH3OH(25)+C#CC(199) 2.622400e+10 0.521 0.000
|
| 1096. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.7 | +6.3 | +6.1 | +5.9 |
|---|
Arrhenius(A=(2.49026e+17,'cm^3/(mol*s)'), n=-1.636, Ea=(0.744,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -69.27
S298 (cal/mol*K) = -4.90
G298 (kcal/mol) = -67.81 |
|
|
! Library reaction: Unclassified
CH3O(26)+C3H5(201)=CH3OH(25)+C#CC(199) 2.490260e+17 -1.636 0.744
|
| 1097. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.8 | +5.8 | +5.8 | +5.8 |
|---|
Arrhenius(A=(6.66666e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -60.19
S298 (cal/mol*K) = -7.26
G298 (kcal/mol) = -58.03 |
|
|
! Library reaction: Unclassified
CH2OH(32)+C3H5(201)=CH3OH(25)+C#CC(199) 6.666660e+11 0.000 0.000
|
| 1098. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.8 | +6.5 | +6.3 | +6.1 |
|---|
Arrhenius(A=(3.73539e+17,'cm^3/(mol*s)'), n=-1.636, Ea=(0.804,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -68.49
S298 (cal/mol*K) = -4.55
G298 (kcal/mol) = -67.13 |
|
|
! Library reaction: Unclassified
CH3O(26)+C3H5(201)=CH3OH(25)+C3H4(718) 3.735390e+17 -1.636 0.804
|
| 1099. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.0 | +6.0 | +6.0 | +6.0 |
|---|
Arrhenius(A=(9.99999e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -59.40
S298 (cal/mol*K) = -6.91
G298 (kcal/mol) = -57.34 |
|
|
! Library reaction: Unclassified
CH2OH(32)+C3H5(201)=CH3OH(25)+C3H4(718) 9.999990e+11 0.000 0.000
|
| 1100. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.6 | +5.8 | +5.9 | +6.0 |
|---|
Arrhenius(A=(1.08774e+10,'cm^3/(mol*s)'), n=0.59, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -48.57
S298 (cal/mol*K) = -0.68
G298 (kcal/mol) = -48.37 |
|
|
! Library reaction: Unclassified
CH3O(26)+C3H5(202)=CH3OH(25)+C3H4(718) 1.087740e+10 0.590 0.000
|
| 1101. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.7 | +5.8 | +5.9 | +6.0 |
|---|
Arrhenius(A=(9.661e+09,'cm^3/(mol*s)'), n=0.617, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -39.49
S298 (cal/mol*K) = -3.04
G298 (kcal/mol) = -38.58 |
|
|
! Library reaction: Unclassified
CH2OH(32)+C3H5(202)=CH3OH(25)+C3H4(718) 9.661000e+09 0.617 0.000
|
| 1102. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| -3.2 | +1.5 | +3.5 | +4.6 |
|---|
Arrhenius(A=(0.0084,'cm^3/(mol*s)'), n=4.36, Ea=(15.846,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -13.93
S298 (cal/mol*K) = 2.81
G298 (kcal/mol) = -14.77 |
|
|
! Library reaction: Unclassified
CH3O(26)+C3H4(718)=CH3OH(25)+C3H3(635) 8.400000e-03 4.360 15.846
|
| 1103. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +0.5 | +3.1 | +4.2 | +4.8 |
|---|
Arrhenius(A=(35765.5,'cm^3/(mol*s)'), n=2.18, Ea=(9.033,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -4.85
S298 (cal/mol*K) = 0.45
G298 (kcal/mol) = -4.98 |
|
|
! Library reaction: Unclassified
CH2OH(32)+C3H4(718)=CH3OH(25)+C3H3(635) 3.576552e+04 2.180 9.033
|
| 1104. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +2.6 | +4.6 | +5.4 | +5.9 |
|---|
Arrhenius(A=(2.08284e+06,'cm^3/(mol*s)'), n=1.891, Ea=(6.482,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -13.14
S298 (cal/mol*K) = 3.16
G298 (kcal/mol) = -14.09 |
|
|
! Library reaction: Unclassified
CH3O(26)+C#CC(199)=CH3OH(25)+C3H3(635) 2.082840e+06 1.891 6.482
|
| 1105. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +0.2 | +2.9 | +4.0 | +4.6 |
|---|
Arrhenius(A=(26824.1,'cm^3/(mol*s)'), n=2.18, Ea=(9.385,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -4.06
S298 (cal/mol*K) = 0.80
G298 (kcal/mol) = -4.30 |
|
|
! Library reaction: Unclassified
CH2OH(32)+C#CC(199)=CH3OH(25)+C3H3(635) 2.682414e+04 2.180 9.385
|
| 1107. |
.png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -1.4 | +5.3 | +7.4 | +8.4 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -1.4 | +5.4 | +7.7 | +8.8 |
|---|
Chebyshev(coeffs=[[-0.6172,0.3005,-0.07161,0.0009869],[9.543,0.5166,-0.1128,-0.003369],[-0.1147,0.3254,-0.04978,-0.01134],[-0.08913,0.1422,-0.0009896,-0.0118],[-0.0312,0.03335,0.0152,-0.005666],[-0.002007,-0.004889,0.01041,0.000175]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = -16.07
S298 (cal/mol*K) = 26.23
G298 (kcal/mol) = -23.88 |
|
|
! Library reaction: Unclassified
S(758)(+M)=CO2(15)+CH2O2(77)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -6.172e-01 3.005e-01 -7.161e-02 9.869e-04 /
CHEB/ 9.543e+00 5.166e-01 -1.128e-01 -3.369e-03 /
CHEB/ -1.147e-01 3.254e-01 -4.978e-02 -1.134e-02 /
CHEB/ -8.913e-02 1.422e-01 -9.896e-04 -1.180e-02 /
CHEB/ -3.120e-02 3.335e-02 1.520e-02 -5.666e-03 /
CHEB/ -2.007e-03 -4.889e-03 1.041e-02 1.750e-04 /
|
| 1108. |
.png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -14.4 | -1.8 | +2.4 | +4.6 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -14.1 | -1.2 | +3.2 | +5.5 |
|---|
Chebyshev(coeffs=[[-12.98,1.043,-0.2619,0.007155],[18.67,0.634,0.05195,-0.07051],[0.06366,0.1244,0.06575,-0.003163],[0.05963,-0.01978,0.01731,0.01323],[0.05262,-0.02946,-0.005316,0.006677],[0.02799,-0.009214,-0.006245,-0.000125]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = -4.08
S298 (cal/mol*K) = 26.82
G298 (kcal/mol) = -12.07 |
|
|
! Library reaction: Unclassified
S(758)(+M)=CO(14)+CH2O3(747)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -1.298e+01 1.043e+00 -2.619e-01 7.155e-03 /
CHEB/ 1.867e+01 6.340e-01 5.195e-02 -7.051e-02 /
CHEB/ 6.366e-02 1.244e-01 6.575e-02 -3.163e-03 /
CHEB/ 5.963e-02 -1.978e-02 1.731e-02 1.323e-02 /
CHEB/ 5.262e-02 -2.946e-02 -5.316e-03 6.677e-03 /
CHEB/ 2.799e-02 -9.214e-03 -6.245e-03 -1.250e-04 /
|
| 1109. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -37.4 | -15.2 | -7.5 | -3.6 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -37.6 | -15.2 | -7.6 | -3.6 |
|---|
Chebyshev(coeffs=[[-28.36,-0.3119,-0.1695,-0.05553],[32.68,0.259,0.1239,0.02436],[0.3068,0.01401,0.01617,0.01276],[0.09945,-0.02345,-0.01098,-0.001431],[0.03174,-0.01368,-0.008623,-0.003829],[0.01169,-0.001323,-0.001627,-0.001475]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 98.99
S298 (cal/mol*K) = 9.36
G298 (kcal/mol) = 96.20 |
|
|
! Library reaction: Unclassified
CO(14)+CH2O3(747)(+M)=CHO2(125)+CHO2(121)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -2.836e+01 -3.119e-01 -1.695e-01 -5.553e-02 /
CHEB/ 3.268e+01 2.590e-01 1.239e-01 2.436e-02 /
CHEB/ 3.068e-01 1.401e-02 1.617e-02 1.276e-02 /
CHEB/ 9.945e-02 -2.345e-02 -1.098e-02 -1.431e-03 /
CHEB/ 3.174e-02 -1.368e-02 -8.623e-03 -3.829e-03 /
CHEB/ 1.169e-02 -1.323e-03 -1.627e-03 -1.475e-03 /
|
| 1110. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -36.0 | -14.7 | -7.4 | -3.6 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -36.2 | -14.8 | -7.4 | -3.6 |
|---|
Chebyshev(coeffs=[[-27.07,-0.3505,-0.1838,-0.05471],[31.29,0.2916,0.1321,0.01943],[0.3232,0.01779,0.01977,0.01461],[0.1048,-0.02609,-0.01128,-0.0003652],[0.03329,-0.01527,-0.009429,-0.00392],[0.01306,-0.001515,-0.001946,-0.001776]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 94.47
S298 (cal/mol*K) = 7.83
G298 (kcal/mol) = 92.14 |
|
|
! Library reaction: Unclassified
CO(14)+CH2O3(747)(+M)=HCO(16)+CHO3(309)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -2.707e+01 -3.505e-01 -1.838e-01 -5.471e-02 /
CHEB/ 3.129e+01 2.916e-01 1.321e-01 1.943e-02 /
CHEB/ 3.232e-01 1.779e-02 1.977e-02 1.461e-02 /
CHEB/ 1.048e-01 -2.609e-02 -1.128e-02 -3.652e-04 /
CHEB/ 3.329e-02 -1.527e-02 -9.429e-03 -3.920e-03 /
CHEB/ 1.306e-02 -1.515e-03 -1.946e-03 -1.776e-03 /
|
| 1111. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -43.3 | -17.5 | -8.7 | -4.3 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -43.4 | -17.5 | -8.7 | -4.3 |
|---|
Chebyshev(coeffs=[[-33.81,-0.1866,-0.1126,-0.04764],[37.94,0.1618,0.09108,0.03212],[0.1817,-0.001586,0.002989,0.004963],[0.04527,-0.01615,-0.009606,-0.003833],[0.01342,-0.00737,-0.005092,-0.002767],[0.004585,-0.0001584,-0.0003622,-0.0004255]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 116.20
S298 (cal/mol*K) = 10.39
G298 (kcal/mol) = 113.10 |
|
|
! Library reaction: Unclassified
CO(14)+CH2O3(747)(+M)=OH(8)+C2HO3(230)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -3.381e+01 -1.866e-01 -1.126e-01 -4.764e-02 /
CHEB/ 3.794e+01 1.618e-01 9.108e-02 3.212e-02 /
CHEB/ 1.817e-01 -1.586e-03 2.989e-03 4.963e-03 /
CHEB/ 4.527e-02 -1.615e-02 -9.606e-03 -3.833e-03 /
CHEB/ 1.342e-02 -7.370e-03 -5.092e-03 -2.767e-03 /
CHEB/ 4.585e-03 -1.584e-04 -3.622e-04 -4.255e-04 /
|
| 1112. |
.png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -26.2 | -6.4 | +0.0 | +3.3 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -25.4 | -5.5 | +1.0 | +4.3 |
|---|
Chebyshev(coeffs=[[-23.98,1.665,-0.1821,-0.05962],[29.42,0.2381,0.11,0.0175],[-0.2457,0.009312,0.01238,0.01023],[-0.01731,-0.02471,-0.01152,-0.001501],[0.03212,-0.01537,-0.00915,-0.00358],[0.01692,-0.002746,-0.002289,-0.001548]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 94.91
S298 (cal/mol*K) = 36.18
G298 (kcal/mol) = 84.12 |
|
|
! Library reaction: Unclassified
S(758)(+M)=CHO2(125)+CHO2(121)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -2.398e+01 1.665e+00 -1.821e-01 -5.962e-02 /
CHEB/ 2.942e+01 2.381e-01 1.100e-01 1.750e-02 /
CHEB/ -2.457e-01 9.312e-03 1.238e-02 1.023e-02 /
CHEB/ -1.731e-02 -2.471e-02 -1.152e-02 -1.501e-03 /
CHEB/ 3.212e-02 -1.537e-02 -9.150e-03 -3.580e-03 /
CHEB/ 1.692e-02 -2.746e-03 -2.289e-03 -1.548e-03 /
|
| 1113. |
.png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -24.5 | -5.8 | +0.4 | +3.5 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -23.7 | -4.9 | +1.3 | +4.4 |
|---|
Chebyshev(coeffs=[[-22.43,1.62,-0.199,-0.05899],[27.91,0.2671,0.1157,0.01147],[-0.2614,0.01408,0.01603,0.01161],[-0.01642,-0.02674,-0.01135,-0.0002131],[0.03277,-0.0171,-0.009792,-0.003386],[0.01764,-0.003139,-0.002641,-0.001766]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 90.39
S298 (cal/mol*K) = 34.65
G298 (kcal/mol) = 80.07 |
|
|
! Library reaction: Unclassified
S(758)(+M)=HCO(16)+CHO3(309)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -2.243e+01 1.620e+00 -1.990e-01 -5.899e-02 /
CHEB/ 2.791e+01 2.671e-01 1.157e-01 1.147e-02 /
CHEB/ -2.614e-01 1.408e-02 1.603e-02 1.161e-02 /
CHEB/ -1.642e-02 -2.674e-02 -1.135e-02 -2.131e-04 /
CHEB/ 3.277e-02 -1.710e-02 -9.792e-03 -3.386e-03 /
CHEB/ 1.764e-02 -3.139e-03 -2.641e-03 -1.766e-03 /
|
| 1114. |
.png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -33.1 | -9.6 | -1.8 | +2.1 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -32.3 | -8.6 | -0.8 | +3.1 |
|---|
Chebyshev(coeffs=[[-30.34,1.804,-0.1183,-0.05004],[34.96,0.1537,0.08547,0.02903],[-0.2405,-0.004476,0.0009638,0.003824],[-0.02383,-0.01811,-0.01076,-0.004295],[0.02692,-0.008998,-0.006037,-0.003123],[0.01232,-0.001128,-0.0009581,-0.0006845]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 112.11
S298 (cal/mol*K) = 37.21
G298 (kcal/mol) = 101.03 |
|
|
! Library reaction: Unclassified
S(758)(+M)=OH(8)+C2HO3(230)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -3.034e+01 1.804e+00 -1.183e-01 -5.004e-02 /
CHEB/ 3.496e+01 1.537e-01 8.547e-02 2.903e-02 /
CHEB/ -2.405e-01 -4.476e-03 9.638e-04 3.824e-03 /
CHEB/ -2.383e-02 -1.811e-02 -1.076e-02 -4.295e-03 /
CHEB/ 2.692e-02 -8.998e-03 -6.037e-03 -3.123e-03 /
CHEB/ 1.232e-02 -1.128e-03 -9.581e-04 -6.845e-04 /
|
| 1115. |
+ .png) |
⇔ |
.png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -2.3 | -1.4 | -1.5 | -1.6 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -1.3 | -0.4 | -0.5 | -0.6 |
|---|
Chebyshev(coeffs=[[3.413,1.953,-0.03196,-0.01678],[1.488,0.03695,0.02446,0.0125],[-0.5007,0.003219,0.002346,0.001381],[-0.1089,-0.001872,-0.001185,-0.0005505],[-0.04421,0.0007371,0.0004795,0.0002349],[-0.01681,0.0002165,0.0001355,6.44e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = -24.97
S298 (cal/mol*K) = -36.95
G298 (kcal/mol) = -13.96 |
|
|
! Library reaction: Unclassified
OH(8)+CHO2(121)(+M)=S(1428)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ 3.413e+00 1.953e+00 -3.196e-02 -1.678e-02 /
CHEB/ 1.488e+00 3.695e-02 2.446e-02 1.250e-02 /
CHEB/ -5.007e-01 3.219e-03 2.346e-03 1.381e-03 /
CHEB/ -1.089e-01 -1.872e-03 -1.185e-03 -5.505e-04 /
CHEB/ -4.421e-02 7.371e-04 4.795e-04 2.349e-04 /
CHEB/ -1.681e-02 2.165e-04 1.355e-04 6.440e-05 /
|
| 1116. |
+ .png) |
⇔ |
.png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -0.1 | +1.0 | +1.3 | +1.4 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -0.3 | +1.5 | +2.0 | +2.3 |
|---|
Chebyshev(coeffs=[[5.348,0.4915,-0.3763,0.002845],[2.23,1.194,0.1803,-0.0471],[-0.1992,0.2059,0.1087,0.004628],[0.0165,0.02827,0.02761,0.01014],[0.02605,-0.01294,0.006044,0.005468],[0.005873,-0.008583,-0.003813,0.002138]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = -11.84
S298 (cal/mol*K) = -36.77
G298 (kcal/mol) = -0.88 |
|
|
! Library reaction: Unclassified
OH(8)+CHO2(125)(+M)=S(1428)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ 5.348e+00 4.915e-01 -3.763e-01 2.845e-03 /
CHEB/ 2.230e+00 1.194e+00 1.803e-01 -4.710e-02 /
CHEB/ -1.992e-01 2.059e-01 1.087e-01 4.628e-03 /
CHEB/ 1.650e-02 2.827e-02 2.761e-02 1.014e-02 /
CHEB/ 2.605e-02 -1.294e-02 6.044e-03 5.468e-03 /
CHEB/ 5.873e-03 -8.583e-03 -3.813e-03 2.138e-03 /
|
| 1117. |
+ .png) |
⇔ |
.png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +0.1 | +1.1 | +1.5 | +2.0 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +0.0 | +1.7 | +2.4 | +3.0 |
|---|
Chebyshev(coeffs=[[5.69,0.6713,-0.3015,0.02364],[2.433,1.296,0.2329,-0.03527],[-0.07496,0.1594,0.09099,-0.001856],[0.1688,-0.04626,-0.002889,0.004266],[0.1124,-0.06273,-0.01407,0.004206],[0.05714,-0.02953,-0.01204,0.00228]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = -10.25
S298 (cal/mol*K) = -25.45
G298 (kcal/mol) = -2.67 |
|
|
! Library reaction: Unclassified
H(6)+CHO3(309)(+M)=S(1428)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ 5.690e+00 6.713e-01 -3.015e-01 2.364e-02 /
CHEB/ 2.433e+00 1.296e+00 2.329e-01 -3.527e-02 /
CHEB/ -7.496e-02 1.594e-01 9.099e-02 -1.856e-03 /
CHEB/ 1.688e-01 -4.626e-02 -2.889e-03 4.266e-03 /
CHEB/ 1.124e-01 -6.273e-02 -1.407e-02 4.206e-03 /
CHEB/ 5.714e-02 -2.953e-02 -1.204e-02 2.280e-03 /
|
| 1118. |
+ .png) |
⇔ |
.png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -4.0 | -2.3 | -2.1 | -2.2 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -3.0 | -1.3 | -1.1 | -1.2 |
|---|
Chebyshev(coeffs=[[1.745,1.939,-0.04077,-0.02097],[2.725,0.05401,0.03525,0.01752],[-0.5521,0.001461,0.001411,0.001117],[-0.1299,-0.002069,-0.001312,-0.0006123],[-0.04904,0.0006733,0.0004156,0.0001821],[-0.01835,0.000179,0.0001083,4.889e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = -15.42
S298 (cal/mol*K) = -30.60
G298 (kcal/mol) = -6.30 |
|
|
! Library reaction: Unclassified
O(7)+CH2O2(77)(+M)=S(1428)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ 1.745e+00 1.939e+00 -4.077e-02 -2.097e-02 /
CHEB/ 2.725e+00 5.401e-02 3.525e-02 1.752e-02 /
CHEB/ -5.521e-01 1.461e-03 1.411e-03 1.117e-03 /
CHEB/ -1.299e-01 -2.069e-03 -1.312e-03 -6.123e-04 /
CHEB/ -4.904e-02 6.733e-04 4.156e-04 1.821e-04 /
CHEB/ -1.835e-02 1.790e-04 1.083e-04 4.889e-05 /
|
| 1119. |
.png) |
⇔ |
.png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +4.8 | +7.6 | +8.0 | +7.9 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +5.5 | +8.8 | +9.4 | +9.5 |
|---|
Chebyshev(coeffs=[[4.129,2.264,-0.4385,0.008028],[4.405,1.028,0.1028,-0.05467],[-0.683,0.1782,0.08637,-0.001863],[-0.212,0.04431,0.02709,0.006418],[-0.07643,0.005002,0.01231,0.003871],[-0.04559,0.004618,0.001545,0.002165]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = -99.91
S298 (cal/mol*K) = -3.41
G298 (kcal/mol) = -98.89 |
|
|
! Library reaction: Unclassified
S(1428)(+M)=CH2O3(747)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ 4.129e+00 2.264e+00 -4.385e-01 8.028e-03 /
CHEB/ 4.405e+00 1.028e+00 1.028e-01 -5.467e-02 /
CHEB/ -6.830e-01 1.782e-01 8.637e-02 -1.863e-03 /
CHEB/ -2.120e-01 4.431e-02 2.709e-02 6.418e-03 /
CHEB/ -7.643e-02 5.002e-03 1.231e-02 3.871e-03 /
CHEB/ -4.559e-02 4.618e-03 1.545e-03 2.165e-03 /
|
| 1120. |
.png) |
⇔ |
.png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +9.8 | +9.0 | +8.1 | +7.4 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +10.8 | +10.1 | +9.4 | +8.8 |
|---|
Chebyshev(coeffs=[[9.252,2.179,0.06192,-0.001111],[-1.159,0.2939,0.1046,-0.0001539],[-0.5923,0.1834,0.06399,-0.0001479],[-0.2314,0.1026,0.0299,-0.00331],[-0.08673,0.05788,0.01113,-0.005455],[-0.04469,0.03304,0.003221,-0.005221]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = -14.86
S298 (cal/mol*K) = -10.82
G298 (kcal/mol) = -11.63 |
|
|
! Library reaction: Unclassified
CH2O3(220)(+M)=S(1428)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ 9.252e+00 2.179e+00 6.192e-02 -1.111e-03 /
CHEB/ -1.159e+00 2.939e-01 1.046e-01 -1.539e-04 /
CHEB/ -5.923e-01 1.834e-01 6.399e-02 -1.479e-04 /
CHEB/ -2.314e-01 1.026e-01 2.990e-02 -3.310e-03 /
CHEB/ -8.673e-02 5.788e-02 1.113e-02 -5.455e-03 /
CHEB/ -4.469e-02 3.304e-02 3.221e-03 -5.221e-03 /
|
| 1121. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -27.3 | -12.0 | -7.2 | -5.0 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -27.3 | -12.0 | -7.2 | -5.0 |
|---|
Chebyshev(coeffs=[[-19.62,-0.00112,-0.000779,-0.0004321],[22.59,8.448e-05,5.874e-05,3.255e-05],[-0.4555,0.0006269,0.0004359,0.0002416],[-0.1193,4.623e-06,3.233e-06,1.81e-06],[-0.05615,-7.735e-05,-5.37e-05,-2.969e-05],[-0.02024,3.181e-05,2.212e-05,1.226e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 73.98
S298 (cal/mol*K) = -4.37
G298 (kcal/mol) = 75.28 |
|
|
! Library reaction: Unclassified
OH(8)+CHO2(121)(+M)=OH(8)+CHO2(209)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -1.962e+01 -1.120e-03 -7.790e-04 -4.321e-04 /
CHEB/ 2.259e+01 8.448e-05 5.874e-05 3.255e-05 /
CHEB/ -4.555e-01 6.269e-04 4.359e-04 2.416e-04 /
CHEB/ -1.193e-01 4.623e-06 3.233e-06 1.810e-06 /
CHEB/ -5.615e-02 -7.735e-05 -5.370e-05 -2.969e-05 /
CHEB/ -2.024e-02 3.181e-05 2.212e-05 1.226e-05 /
|
| 1122. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -32.5 | -13.0 | -6.5 | -3.2 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -32.5 | -13.0 | -6.5 | -3.2 |
|---|
Chebyshev(coeffs=[[-23.97,-0.007734,-0.005363,-0.002959],[28.75,0.006077,0.004204,0.002311],[-0.06449,0.0004793,0.0003401,0.0001947],[0.002308,0.0003793,0.0002614,0.0001427],[0.0368,-0.0004602,-0.0003174,-0.0001735],[-0.005798,0.0002693,0.0001853,0.000101]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 87.11
S298 (cal/mol*K) = -4.19
G298 (kcal/mol) = 88.36 |
|
|
! Library reaction: Unclassified
OH(8)+CHO2(125)(+M)=OH(8)+CHO2(209)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -2.397e+01 -7.734e-03 -5.363e-03 -2.959e-03 /
CHEB/ 2.875e+01 6.077e-03 4.204e-03 2.311e-03 /
CHEB/ -6.449e-02 4.793e-04 3.401e-04 1.947e-04 /
CHEB/ 2.308e-03 3.793e-04 2.614e-04 1.427e-04 /
CHEB/ 3.680e-02 -4.602e-04 -3.174e-04 -1.735e-04 /
CHEB/ -5.798e-03 2.693e-04 1.853e-04 1.010e-04 /
|
| 1123. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -29.4 | -10.0 | -3.6 | -0.4 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -29.4 | -10.0 | -3.6 | -0.4 |
|---|
Chebyshev(coeffs=[[-20.92,-0.001701,-0.00118,-0.000652],[28.55,0.0006739,0.000465,0.0002544],[-0.1333,0.0007282,0.0005072,0.0002819],[0.00502,-1.858e-07,-3.07e-07,-3.318e-07],[0.002115,-0.0001543,-0.0001067,-5.863e-05],[0.0038,6.008e-05,4.138e-05,2.257e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 88.70
S298 (cal/mol*K) = 7.14
G298 (kcal/mol) = 86.57 |
|
|
! Library reaction: Unclassified
H(6)+CHO3(309)(+M)=OH(8)+CHO2(209)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -2.092e+01 -1.701e-03 -1.180e-03 -6.520e-04 /
CHEB/ 2.855e+01 6.739e-04 4.650e-04 2.544e-04 /
CHEB/ -1.333e-01 7.282e-04 5.072e-04 2.819e-04 /
CHEB/ 5.020e-03 -1.858e-07 -3.070e-07 -3.318e-07 /
CHEB/ 2.115e-03 -1.543e-04 -1.067e-04 -5.863e-05 /
CHEB/ 3.800e-03 6.008e-05 4.138e-05 2.257e-05 /
|
| 1124. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -29.2 | -12.4 | -7.3 | -4.9 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -29.2 | -12.4 | -7.3 | -4.9 |
|---|
Chebyshev(coeffs=[[-21.47,-0.001106,-0.0007695,-0.0004268],[24.78,0.000101,7.025e-05,3.894e-05],[-0.6256,0.0006308,0.0004386,0.0002431],[-0.1776,4.824e-06,3.376e-06,1.891e-06],[-0.07505,-7.747e-05,-5.379e-05,-2.974e-05],[-0.02612,3.141e-05,2.184e-05,1.21e-05]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 83.53
S298 (cal/mol*K) = 1.98
G298 (kcal/mol) = 82.94 |
|
|
! Library reaction: Unclassified
O(7)+CH2O2(77)(+M)=OH(8)+CHO2(209)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -2.147e+01 -1.106e-03 -7.695e-04 -4.268e-04 /
CHEB/ 2.478e+01 1.010e-04 7.025e-05 3.894e-05 /
CHEB/ -6.256e-01 6.308e-04 4.386e-04 2.431e-04 /
CHEB/ -1.776e-01 4.824e-06 3.376e-06 1.891e-06 /
CHEB/ -7.505e-02 -7.747e-05 -5.379e-05 -2.974e-05 /
CHEB/ -2.612e-02 3.141e-05 2.184e-05 1.210e-05 /
|
| 1125. |
.png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -73.9 | -31.0 | -17.1 | -10.3 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -72.9 | -30.0 | -16.1 | -9.3 |
|---|
Chebyshev(coeffs=[[-68.6,1.992,-0.005419,-0.00299],[63.05,0.006034,0.004175,0.002295],[-0.4888,0.0004841,0.0003434,0.0001965],[-0.1686,0.00039,0.0002688,0.0001468],[-0.0246,-0.0004563,-0.0003147,-0.000172],[-0.03435,0.0002725,0.0001876,0.0001023]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 198.86
S298 (cal/mol*K) = 35.99
G298 (kcal/mol) = 188.13 |
|
|
! Library reaction: Unclassified
CH2O3(747)(+M)=OH(8)+CHO2(209)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -6.860e+01 1.992e+00 -5.419e-03 -2.990e-03 /
CHEB/ 6.305e+01 6.034e-03 4.175e-03 2.295e-03 /
CHEB/ -4.888e-01 4.841e-04 3.434e-04 1.965e-04 /
CHEB/ -1.686e-01 3.900e-04 2.688e-04 1.468e-04 /
CHEB/ -2.460e-02 -4.563e-04 -3.147e-04 -1.720e-04 /
CHEB/ -3.435e-02 2.725e-04 1.876e-04 1.023e-04 /
|
| 1126. |
.png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -26.5 | -7.9 | -1.8 | +1.2 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -25.5 | -6.9 | -0.8 | +2.2 |
|---|
Chebyshev(coeffs=[[-24.07,1.999,-0.0007817,-0.0004335],[27.24,8.14e-05,5.66e-05,3.137e-05],[-0.08592,0.0006282,0.0004368,0.0002421],[-0.01394,6.115e-06,4.271e-06,2.384e-06],[-0.02245,-7.667e-05,-5.323e-05,-2.943e-05],[-0.01772,3.22e-05,2.239e-05,1.241e-05]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 84.09
S298 (cal/mol*K) = 21.76
G298 (kcal/mol) = 77.61 |
|
|
! Library reaction: Unclassified
CH2O3(220)(+M)=OH(8)+CHO2(209)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -2.407e+01 1.999e+00 -7.817e-04 -4.335e-04 /
CHEB/ 2.724e+01 8.140e-05 5.660e-05 3.137e-05 /
CHEB/ -8.592e-02 6.282e-04 4.368e-04 2.421e-04 /
CHEB/ -1.394e-02 6.115e-06 4.271e-06 2.384e-06 /
CHEB/ -2.245e-02 -7.667e-05 -5.323e-05 -2.943e-05 /
CHEB/ -1.772e-02 3.220e-05 2.239e-05 1.241e-05 /
|
| 1127. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.6 | +7.2 | +7.6 | +7.8 |
|---|
Arrhenius(A=(3.06608e+07,'cm^3/(mol*s)'), n=1.91, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -93.93
S298 (cal/mol*K) = -5.42
G298 (kcal/mol) = -92.32 |
|
|
! Library reaction: Unclassified
CH3O(26)+CH3O2(749)=CH2O2(77)+CH3OH(25) 3.066080e+07 1.910 0.000
|
| 1128. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +7.0 | +7.0 | +7.0 | +7.0 |
|---|
Arrhenius(A=(9.64e+12,'cm^3/(mol*s)'), n=-0, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -84.85
S298 (cal/mol*K) = -7.79
G298 (kcal/mol) = -82.53 |
|
|
! Library reaction: Unclassified
CH2OH(32)+CH3O2(749)=CH2O2(77)+CH3OH(25) 9.640000e+12 -0.000 0.000
|
| 1129. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +5.9 | +6.1 | +6.2 | +6.3 |
|---|
Arrhenius(A=(2.17548e+10,'cm^3/(mol*s)'), n=0.59, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -102.97
S298 (cal/mol*K) = -3.49
G298 (kcal/mol) = -101.93 |
|
|
! Library reaction: Unclassified
CH3O(26)+CH3O2(53)=CH2O2(77)+CH3OH(25) 2.175480e+10 0.590 0.000
|
| 1130. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k/[mole,m,s])
| +6.1 | +6.3 | +6.4 | +6.4 |
|---|
Arrhenius(A=(5.2448e+10,'cm^3/(mol*s)'), n=0.521, Ea=(0,'kcal/mol'), T0=(1,'K')) |
|
H298 (kcal/mol) = -93.89
S298 (cal/mol*K) = -5.85
G298 (kcal/mol) = -92.14 |
|
|
! Library reaction: Unclassified
CH2OH(32)+CH3O2(53)=CH2O2(77)+CH3OH(25) 5.244800e+10 0.521 0.000
|
| 1131. |
.png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -32.2 | -10.8 | -3.5 | +0.2 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -31.2 | -9.8 | -2.5 | +1.2 |
|---|
Chebyshev(coeffs=[[-29.33,1.999,-0.0007803,-0.0004328],[31.59,7.069e-05,4.914e-05,2.723e-05],[0.01905,0.0006267,0.0004357,0.0002415],[0.09104,6.407e-06,4.473e-06,2.496e-06],[0.03713,-7.646e-05,-5.309e-05,-2.935e-05],[0.002949,3.219e-05,2.238e-05,1.241e-05]], kunits='s^-1', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 98.95
S298 (cal/mol*K) = 32.58
G298 (kcal/mol) = 89.24 |
|
|
! Library reaction: Unclassified
S(1428)(+M)=OH(8)+CHO2(209)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -2.933e+01 1.999e+00 -7.803e-04 -4.328e-04 /
CHEB/ 3.159e+01 7.069e-05 4.914e-05 2.723e-05 /
CHEB/ 1.905e-02 6.267e-04 4.357e-04 2.415e-04 /
CHEB/ 9.104e-02 6.407e-06 4.473e-06 2.496e-06 /
CHEB/ 3.713e-02 -7.646e-05 -5.309e-05 -2.935e-05 /
CHEB/ 2.949e-03 3.219e-05 2.238e-05 1.241e-05 /
|
| 1132. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| +6.0 | +6.1 | +6.1 | +6.1 |
|---|
| log10(k(10 bar)/[mole,m,s])
| +5.7 | +6.0 | +6.0 | +6.0 |
|---|
Chebyshev(coeffs=[[11.79,-0.468,-0.2283,-0.05517],[0.2278,0.3072,0.1149,-0.002796],[-0.01802,-0.003135,0.01637,0.01699],[-0.02041,0.009898,0.005822,0.003814],[-0.001582,0.02607,0.01189,0.001812],[0.003298,0.01976,0.01016,0.002516]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = -62.08
S298 (cal/mol*K) = 0.61
G298 (kcal/mol) = -62.26 |
|
|
! Library reaction: Unclassified
OH(8)+CO3(1196)(+M)=HO2(12)+CO2(15)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ 1.179e+01 -4.680e-01 -2.283e-01 -5.517e-02 /
CHEB/ 2.278e-01 3.072e-01 1.149e-01 -2.796e-03 /
CHEB/ -1.802e-02 -3.135e-03 1.637e-02 1.699e-02 /
CHEB/ -2.041e-02 9.898e-03 5.822e-03 3.814e-03 /
CHEB/ -1.582e-03 2.607e-02 1.189e-02 1.812e-03 /
CHEB/ 3.298e-03 1.976e-02 1.016e-02 2.516e-03 /
DUPLICATE
|
| 1133. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -3.1 | +2.6 | +4.4 | +5.3 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -3.2 | +2.6 | +4.4 | +5.3 |
|---|
Chebyshev(coeffs=[[3.539,-0.08038,-0.05324,-0.02712],[8.364,0.02725,0.01786,0.008919],[-0.06044,-0.003022,-0.001608,-0.0004525],[-0.03771,0.005274,0.003414,0.001665],[-0.02097,0.01035,0.006608,0.003136],[-0.01149,0.008369,0.005312,0.002492]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 26.40
S298 (cal/mol*K) = 3.25
G298 (kcal/mol) = 25.43 |
|
|
! Library reaction: Unclassified
OH(8)+CO3(1196)(+M)=OH(8)+CO3(268)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ 3.539e+00 -8.038e-02 -5.324e-02 -2.712e-02 /
CHEB/ 8.364e+00 2.725e-02 1.786e-02 8.919e-03 /
CHEB/ -6.044e-02 -3.022e-03 -1.608e-03 -4.525e-04 /
CHEB/ -3.771e-02 5.274e-03 3.414e-03 1.665e-03 /
CHEB/ -2.097e-02 1.035e-02 6.608e-03 3.136e-03 /
CHEB/ -1.149e-02 8.369e-03 5.312e-03 2.492e-03 /
|
| 1134. |
+ .png) |
⇔ |
+ .png) |
Unclassified |
|
| T/[K] |
500 | 1000 | 1500 | 2000 |
|---|
| log10(k(1 bar)/[mole,m,s])
| -10.0 | -0.9 | +1.9 | +3.3 |
|---|
| log10(k(10 bar)/[mole,m,s])
| -10.0 | -0.9 | +1.9 | +3.3 |
|---|
Chebyshev(coeffs=[[-2.89,-0.02222,-0.01526,-0.008283],[13.19,-0.001499,-0.0009457,-0.0004366],[-0.1567,-0.00235,-0.001566,-0.000806],[-0.07532,0.002307,0.001572,0.0008426],[-0.03601,0.004594,0.003105,0.001639],[-0.01651,0.004162,0.002795,0.001459]], kunits='cm^3/(mol*s)', Tmin=(300,'K'), Tmax=(2500,'K'), Pmin=(0.01,'atm'), Pmax=(98.692,'atm')) |
|
H298 (kcal/mol) = 42.05
S298 (cal/mol*K) = 10.55
G298 (kcal/mol) = 38.91 |
|
|
! Library reaction: Unclassified
OH(8)+CO3(1196)(+M)=HO2(12)+CO2(213)(+M) 1.000e+00 0.000 0.000
TCHEB/ 300.000 2500.000 /
PCHEB/ 0.010 98.692 /
CHEB/ 6 4/
CHEB/ -2.890e+00 -2.222e-02 -1.526e-02 -8.283e-03 /
CHEB/ 1.319e+01 -1.499e-03 -9.457e-04 -4.366e-04 /
CHEB/ -1.567e-01 -2.350e-03 -1.566e-03 -8.060e-04 /
CHEB/ -7.532e-02 2.307e-03 1.572e-03 8.426e-04 /
CHEB/ -3.601e-02 4.594e-03 3.105e-03 1.639e-03 /
CHEB/ -1.651e-02 4.162e-03 2.795e-03 1.459e-03 /
DUPLICATE
|
|